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

C17H20O3 — CID 101239827

IUPAC(3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
SMILESC[C@]12CCC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C17H20O3/c1-16-10-5-8-13(17(16,20)11-9-14(16)18)15(19)12-6-3-2-4-7-12/h2-4,6-7,13,20H,5,8-11H2,1H3/t13-,16-,17+/m1/s1
InChIKeyPWCPAGSOPMBQHB-XYPHTWIQSA-N
MW272.34 g/mol
LogP2.77
Rot. Bonds2

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

(3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one (PubChem CID 101239827) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one.

Molecular Properties

Compound Name(3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
PubChem CID101239827
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
SMILESC[C@]12CCC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C17H20O3/c1-16-10-5-8-13(17(16,20)11-9-14(16)18)15(19)12-6-3-2-4-7-12/h2-4,6-7,13,20H,5,8-11H2,1H3/t13-,16-,17+/m1/s1
InChIKeyPWCPAGSOPMBQHB-XYPHTWIQSA-N
XLogP2.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

ZK-112993
CID 121874
11beta-(4-Acetylphenyl)-17beta-hydroxyl-17alpha-(1-propinyl)-4,8-estradiene-3-one
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CID 102483122
4-Benzoyl-3a-hydroxy-7a-methyl-5-propyl-octahydro-inden-1-one
CID 102483126
2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxy-1H-indene-1,3(2H)-dione
CID 740422
2-(1-Hydroxycyclohexyl)-1-phenylbutan-1-one
CID 10538401
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
[(1S,2R,6R)-2-hydroxy-2-methyl-6-phenylcyclohexyl]-phenylmethanone
CID 11415177
[(1S,2R,5R)-2-hydroxy-2-methyl-5-phenylcyclopentyl]-phenylmethanone
CID 12981734
S-[(4-tert-butylphenyl)methyl] (3aR,4R,7aR)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroindene-4-carbothioate
CID 60169825
S-benzyl (3aR,4R,7aR)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroindene-4-carbothioate
CID 60171094
(4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 101239822

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
The IUPAC name of (3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one (CID 101239827) is (3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one.
What is the SMILES notation for (3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
The canonical SMILES for (3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one is C[C@]12CCC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCC2=O.
What is the InChIKey of (3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
The InChIKey is PWCPAGSOPMBQHB-XYPHTWIQSA-N. The full InChI is InChI=1S/C17H20O3/c1-16-10-5-8-13(17(16,20)11-9-14(16)18)15(19)12-6-3-2-4-7-12/h2-4,6-7,13,20H,5,8-11H2,1H3/t13-,16-,17+/m1/s1.
What are the key properties of (3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one?
(3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one has a molecular weight of 272.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one is sourced from PubChem (CID 101239827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).