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(4R)-2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde
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ChemBase ID:
128980
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Molecular Formular:
C16H26O7
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Molecular Mass:
330.37344
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Monoisotopic Mass:
330.16785317
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SMILES and InChIs
SMILES:
O=CC1=C(C)C[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CC1(C)C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)C=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1
InChIKey:
WMHJCSAICLADIN-WYWSWGBSSA-N
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Cite this record
CBID:128980 http://www.chembase.cn/molecule-128980.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4R)-2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.210561
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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-0.74519885
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LogD (pH = 7.4)
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-0.74520546
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Log P
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-0.7451987
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Molar Refractivity
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81.1849 cm3
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Polarizability
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32.562256 Å3
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Polar Surface Area
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116.45 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent