(4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one

C13H20O3 — CID 10998665

IUPAC(4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one
SMILESC[C@]12CC[C@H]3OC(O)CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C13H20O3/c1-13-7-6-10-8(2-5-12(15)16-10)9(13)3-4-11(13)14/h8-10,12,15H,2-7H2,1H3/t8-,9-,10+,12?,13-/m0/s1
InChIKeyLOGCSMGJVZBQKX-KNMHYNJDSA-N
MW224.30 g/mol
LogP1.88
Rot. Bonds

About (4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one

(4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one (PubChem CID 10998665) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one.

Molecular Properties

Compound Name(4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one
PubChem CID10998665
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one
SMILESC[C@]12CC[C@H]3OC(O)CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C13H20O3/c1-13-7-6-10-8(2-5-12(15)16-10)9(13)3-4-11(13)14/h8-10,12,15H,2-7H2,1H3/t8-,9-,10+,12?,13-/m0/s1
InChIKeyLOGCSMGJVZBQKX-KNMHYNJDSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione
CID 129079988
(1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
CID 90350213
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 139297596
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
1,1-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-one
CID 23498436

Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one?
The IUPAC name of (4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one (CID 10998665) is (4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one.
What is the SMILES notation for (4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one?
The canonical SMILES for (4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one is C[C@]12CC[C@H]3OC(O)CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one?
The InChIKey is LOGCSMGJVZBQKX-KNMHYNJDSA-N. The full InChI is InChI=1S/C13H20O3/c1-13-7-6-10-8(2-5-12(15)16-10)9(13)3-4-11(13)14/h8-10,12,15H,2-7H2,1H3/t8-,9-,10+,12?,13-/m0/s1.
What are the key properties of (4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one?
(4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one has a molecular weight of 224.30 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one is sourced from PubChem (CID 10998665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).