(3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide)

C21H32O5 — CID 160980485

IUPAC(3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide)
SMILESCC[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]1(C)CC.O=C=O.O=C=O
InChIInChI=1S/C19H32O.2CO2/c1-5-13-7-8-14-15-9-10-17(20)19(15,4)12-11-16(14)18(13,3)6-2;2*2-1-3/h13-16H,5-12H2,1-4H3;;/t13-,14+,15+,16+,18+,19+;;/m1../s1
InChIKeySZLHAJLXOPSKCC-USNMSVOJSA-N
MW364.48 g/mol
LogP4.07
Rot. Bonds2

About (3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide)

(3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide) (PubChem CID 160980485) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide).

Molecular Properties

Compound Name(3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide)
PubChem CID160980485
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide)
SMILESCC[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]1(C)CC.O=C=O.O=C=O
InChIInChI=1S/C19H32O.2CO2/c1-5-13-7-8-14-15-9-10-17(20)19(15,4)12-11-16(14)18(13,3)6-2;2*2-1-3/h13-16H,5-12H2,1-4H3;;/t13-,14+,15+,16+,18+,19+;;/m1../s1
InChIKeySZLHAJLXOPSKCC-USNMSVOJSA-N
XLogP4.07
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide) with MolForge

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Related Compounds

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(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide)?
The IUPAC name of (3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide) (CID 160980485) is (3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide).
What is the SMILES notation for (3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide)?
The canonical SMILES for (3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide) is CC[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]1(C)CC.O=C=O.O=C=O.
What is the InChIKey of (3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide)?
The InChIKey is SZLHAJLXOPSKCC-USNMSVOJSA-N. The full InChI is InChI=1S/C19H32O.2CO2/c1-5-13-7-8-14-15-9-10-17(20)19(15,4)12-11-16(14)18(13,3)6-2;2*2-1-3/h13-16H,5-12H2,1-4H3;;/t13-,14+,15+,16+,18+,19+;;/m1../s1.
What are the key properties of (3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide)?
(3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide) has a molecular weight of 364.48 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide) is sourced from PubChem (CID 160980485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).