(3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one

C16H20O2 — CID 11851208

IUPAC(3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC[C@@]12C(=O)CCC[C@]1(O)CC[C@H]2c1ccccc1
InChIInChI=1S/C16H20O2/c1-15-13(12-6-3-2-4-7-12)9-11-16(15,18)10-5-8-14(15)17/h2-4,6-7,13,18H,5,8-11H2,1H3/t13-,15+,16-/m0/s1
InChIKeyYANQOCFGJGIQSW-IMJJTQAJSA-N
MW244.33 g/mol
LogP3.05
Rot. Bonds1

About (3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one

(3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one (PubChem CID 11851208) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one.

Molecular Properties

Compound Name(3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one
PubChem CID11851208
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC[C@@]12C(=O)CCC[C@]1(O)CC[C@H]2c1ccccc1
InChIInChI=1S/C16H20O2/c1-15-13(12-6-3-2-4-7-12)9-11-16(15,18)10-5-8-14(15)17/h2-4,6-7,13,18H,5,8-11H2,1H3/t13-,15+,16-/m0/s1
InChIKeyYANQOCFGJGIQSW-IMJJTQAJSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one with MolForge

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Related Compounds

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 145958365
(3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135007186
4-Benzoyl-3a-hydroxy-7a-methyl-5-propyl-octahydro-inden-1-one
CID 102483126
3-Benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 57347173
(4aR,9aR)-4a-hydroxy-9a-methyl-2,3,4,9-tetrahydrofluoren-1-one
CID 164852830
(5R,8S,11R,13S,14S,17R)-17-ethynyl-11-(4-fluorophenyl)-5,17-dihydroxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 141577010
17-Hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-phenyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 153863344
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
(2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one
CID 11403835
4-Benzyl-2-butyl-2-hydroxycyclopentan-1-one
CID 12861267
[(1S,2R,5R)-2-hydroxy-2-methyl-5-phenylcyclopentyl]-phenylmethanone
CID 12981734
1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-diphenylcyclopentyl]ethanone
CID 14929091

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one?
The IUPAC name of (3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one (CID 11851208) is (3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one.
What is the SMILES notation for (3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one?
The canonical SMILES for (3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one is C[C@@]12C(=O)CCC[C@]1(O)CC[C@H]2c1ccccc1.
What is the InChIKey of (3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one?
The InChIKey is YANQOCFGJGIQSW-IMJJTQAJSA-N. The full InChI is InChI=1S/C16H20O2/c1-15-13(12-6-3-2-4-7-12)9-11-16(15,18)10-5-8-14(15)17/h2-4,6-7,13,18H,5,8-11H2,1H3/t13-,15+,16-/m0/s1.
What are the key properties of (3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one?
(3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one has a molecular weight of 244.33 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one is sourced from PubChem (CID 11851208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).