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138-55-6 molecular structure
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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

ChemBase ID: 128980
Molecular Formular: C16H26O7
Molecular Mass: 330.37344
Monoisotopic Mass: 330.16785317
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

Cite this record

CBID:128980 http://www.chembase.cn/molecule-128980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
picrocrocin
Synonyms
Picrocrocin
CAS Number
138-55-6
PubChem SID
162223282
PubChem CID
130796
Chemspider ID
115678
Wikipedia Title
Picrocrocin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.210561  H Acceptors
H Donor LogD (pH = 5.5) -0.74519885 
LogD (pH = 7.4) -0.74520546  Log P -0.7451987 
Molar Refractivity 81.1849 cm3 Polarizability 32.562256 Å3
Polar Surface Area 116.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
154-156 °C expand Show data source
Boiling Point
520.4°C expand Show data source
Density
1.31 g/mL expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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