(6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one

C15H22O2 — CID 22794202

IUPAC(6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one
SMILESCCC1CCC2=C(CC[C@@]3(C)C(=O)CC[C@@H]23)O1
InChIInChI=1S/C15H22O2/c1-3-10-4-5-11-12-6-7-14(16)15(12,2)9-8-13(11)17-10/h10,12H,3-9H2,1-2H3/t10?,12-,15+/m0/s1
InChIKeySGFFBYPDCOGEMM-PMPKIWSKSA-N
MW234.34 g/mol
LogP3.61
Rot. Bonds1

About (6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one

(6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one (PubChem CID 22794202) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one.

Molecular Properties

Compound Name(6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one
PubChem CID22794202
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one
SMILESCCC1CCC2=C(CC[C@@]3(C)C(=O)CC[C@@H]23)O1
InChIInChI=1S/C15H22O2/c1-3-10-4-5-11-12-6-7-14(16)15(12,2)9-8-13(11)17-10/h10,12H,3-9H2,1-2H3/t10?,12-,15+/m0/s1
InChIKeySGFFBYPDCOGEMM-PMPKIWSKSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one with MolForge

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Related Compounds

(6aR,9aR)-3,6a-diethyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromen-7-ol
CID 22794198
(6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one
CID 22794167
(6aS)-6a-methyl-1,2,4,5,6,8,9,9a-octahydrocyclopenta[f]quinoline-3,7-dione
CID 10536868
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
(5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 124910219
(5R,10R,13R,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11869195
(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
CID 143295231
acetonitrile;5-ethyloxolan-2-one
CID 174800937
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
16-ethyl-oxacyclohexadecan-2-one
CID 71324140
(9R)-9-ethyloxonan-2-one
CID 54340758
3-ethyl-2,2-dimethylcyclopentan-1-one
CID 89158762

Frequently Asked Questions

What is the IUPAC name of (6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one?
The IUPAC name of (6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one (CID 22794202) is (6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one.
What is the SMILES notation for (6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one?
The canonical SMILES for (6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one is CCC1CCC2=C(CC[C@@]3(C)C(=O)CC[C@@H]23)O1.
What is the InChIKey of (6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one?
The InChIKey is SGFFBYPDCOGEMM-PMPKIWSKSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-10-4-5-11-12-6-7-14(16)15(12,2)9-8-13(11)17-10/h10,12H,3-9H2,1-2H3/t10?,12-,15+/m0/s1.
What are the key properties of (6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one?
(6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one has a molecular weight of 234.34 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one is sourced from PubChem (CID 22794202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).