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213552-47-7 molecular structure
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(7aS,11aS,11bR)-3,3,8,8,11a-pentamethyl-1H,3H,5H,7H,7aH,8H,9H,10H,11H,11aH,11bH-naphtho[1,2-e][1,3]dioxepine

ChemBase ID: 305578
Molecular Formular: C18H30O2
Molecular Mass: 278.4296
Monoisotopic Mass: 278.2245802
SMILES and InChIs

SMILES:
C1CC([C@H]2[C@](C1)([C@@H]1C(=CC2)COC(OC1)(C)C)C)(C)C
Canonical SMILES:
CC1(C)OCC2=CC[C@@H]3[C@]([C@H]2CO1)(C)CCCC3(C)C
InChI:
InChI=1S/C18H30O2/c1-16(2)9-6-10-18(5)14-12-20-17(3,4)19-11-13(14)7-8-15(16)18/h7,14-15H,6,8-12H2,1-5H3/t14-,15-,18+/m0/s1
InChIKey:
GTTSZASHZJQOCB-RLFYNMQTSA-N

Cite this record

CBID:305578 http://www.chembase.cn/molecule-305578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7aS,11aS,11bR)-3,3,8,8,11a-pentamethyl-1H,3H,5H,7H,7aH,8H,9H,10H,11H,11aH,11bH-naphtho[1,2-e][1,3]dioxepine
IUPAC Traditional name
(7aS,11aS,11bR)-3,3,8,8,11a-pentamethyl-1H,5H,7H,7aH,9H,10H,11H,11bH-naphtho[1,2-e][1,3]dioxepine
Synonyms
NPD
Drim-7-ene-11,12-diol acetonide
CAS Number
213552-47-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02125
Data Source Data ID Price
BioBioPha
BBP02125 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7853622  LogD (pH = 7.4) 3.7853622 
Log P 3.7853622  Molar Refractivity 83.3824 cm3
Polarizability 32.84451 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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