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120396-31-8 molecular structure
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(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-hexahydro-2H-cyclopenta[b]furan-5-yl 4-phenylbenzoate

ChemBase ID: 168557
Molecular Formular: C32H40O6
Molecular Mass: 520.6564
Monoisotopic Mass: 520.282489
SMILES and InChIs

SMILES:
[C@H]12C[C@H]([C@@H]([C@H]1CC(=O)O2)CCC1(CCCCCCC)OCCO1)OC(=O)c1ccc(cc1)c1ccccc1
Canonical SMILES:
CCCCCCCC1(OCCO1)CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)c1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C32H40O6/c1-2-3-4-5-9-17-32(35-19-20-36-32)18-16-26-27-21-30(33)37-29(27)22-28(26)38-31(34)25-14-12-24(13-15-25)23-10-7-6-8-11-23/h6-8,10-15,26-29H,2-5,9,16-22H2,1H3/t26-,27-,28-,29+/m1/s1
InChIKey:
XTDQUGHBBZIKTE-OLQMUTRHSA-N

Cite this record

CBID:168557 http://www.chembase.cn/molecule-168557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-hexahydro-2H-cyclopenta[b]furan-5-yl 4-phenylbenzoate
IUPAC Traditional name
(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-hexahydrocyclopenta[b]furan-5-yl 4-phenylbenzoate
Synonyms
[3aR-(3aα,4α,5β,6aα)]-[1,1'-Biphenyl]-4-carboxylic acid 4-[2-(2-Heptyl-1,3-dioxolan-2-yl)ethyl]hexahydro-2-oxo-2H-cyclopenta[b]furan-5-yl Ester
(3aR,4R,5R,6aS)-4-[3-(Ethyleneketal)decanyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one 5-(4-Phenylbenzoate)
CAS Number
120396-31-8
PubChem SID
162262689
PubChem CID
15003067

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E917800 external link Add to cart
PubChem 15003067 external link
Data Source Data ID Price
TRC
E917800 external link Add to cart Please log in.
Data Source Data ID
PubChem 15003067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.1199217  LogD (pH = 7.4) 7.1199217 
Log P 7.1199217  Molar Refractivity 145.276 cm3
Polarizability 58.805904 Å3 Polar Surface Area 71.06 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E917800 external link
Intermediate in the preparation of prostaglandin derivatives

REFERENCES

REFERENCES

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PATENTS

PATENTS

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