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

C15H20O2 — CID 22794167

IUPAC(6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one
SMILESCCC1CCC2=C(CC[C@]3(C)C(=O)CC=C23)O1
InChIInChI=1S/C15H20O2/c1-3-10-4-5-11-12-6-7-14(16)15(12,2)9-8-13(11)17-10/h6,10H,3-5,7-9H2,1-2H3/t10?,15-/m0/s1
InChIKeyGVFWEQAQCSKLHN-WRXSAAJRSA-N
MW232.32 g/mol
LogP3.53
Rot. Bonds1

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

(6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one (PubChem CID 22794167) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one.

Molecular Properties

Compound Name(6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one
PubChem CID22794167
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one
SMILESCCC1CCC2=C(CC[C@]3(C)C(=O)CC=C23)O1
InChIInChI=1S/C15H20O2/c1-3-10-4-5-11-12-6-7-14(16)15(12,2)9-8-13(11)17-10/h6,10H,3-5,7-9H2,1-2H3/t10?,15-/m0/s1
InChIKeyGVFWEQAQCSKLHN-WRXSAAJRSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one
CID 22794202
(3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one
CID 123565276
(13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 27234257
(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 1259524
acetonitrile;5-ethyloxolan-2-one
CID 174800937
ethylcyclopropane;5-ethyloxolan-2-one;methane
CID 158681141
(6aR,9aR)-3,6a-diethyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromen-7-ol
CID 22794198
5-ethyloxolane-2-thione
CID 86200058
(9R)-9-ethyloxonan-2-one
CID 54340758
16-ethyl-oxacyclohexadecan-2-one
CID 71324140
(2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 11458059
(4R)-4-ethyloxetan-2-one
CID 14325240

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one?
The IUPAC name of (6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one (CID 22794167) is (6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one.
What is the SMILES notation for (6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one?
The canonical SMILES for (6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one is CCC1CCC2=C(CC[C@]3(C)C(=O)CC=C23)O1.
What is the InChIKey of (6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one?
The InChIKey is GVFWEQAQCSKLHN-WRXSAAJRSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-10-4-5-11-12-6-7-14(16)15(12,2)9-8-13(11)17-10/h6,10H,3-5,7-9H2,1-2H3/t10?,15-/m0/s1.
What are the key properties of (6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one?
(6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one has a molecular weight of 232.32 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-ethyl-6a-methyl-1,2,3,5,6,8-hexahydrocyclopenta[f]chromen-7-one is sourced from PubChem (CID 22794167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).