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

C17H20O3 — CID 11288756

IUPAC(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC[C@]12CC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCCC2=O
InChIInChI=1S/C17H20O3/c1-16-11-9-13(15(19)12-6-3-2-4-7-12)17(16,20)10-5-8-14(16)18/h2-4,6-7,13,20H,5,8-11H2,1H3/t13-,16-,17+/m1/s1
InChIKeyNWQSJKTWDXKUMB-XYPHTWIQSA-N
MW272.34 g/mol
LogP2.77
Rot. Bonds2

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

(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one (PubChem CID 11288756) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one.

Molecular Properties

Compound Name(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
PubChem CID11288756
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC[C@]12CC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCCC2=O
InChIInChI=1S/C17H20O3/c1-16-11-9-13(15(19)12-6-3-2-4-7-12)17(16,20)10-5-8-14(16)18/h2-4,6-7,13,20H,5,8-11H2,1H3/t13-,16-,17+/m1/s1
InChIKeyNWQSJKTWDXKUMB-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 (1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one with MolForge

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Related Compounds

2-Hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-yl)indene-1,3-dione
CID 5136397
(3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135007186
1H-Indene-1,3(2H)-dione, 2-(2,6-dioxocyclohexyl)-2-hydroxy-
CID 11459957
(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 102483122
4-Benzoyl-3a-hydroxy-7a-methyl-5-propyl-octahydro-inden-1-one
CID 102483126
1H-Inden-1-one, 2,3-dihydro-2-(hydroxymethyl)-2-methyl-
CID 11286773
tert-butyl (2R)-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 11312693
tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584
Spiro[cyclohexane-1,2'-[2H]indene]-3-carboxylic acid, 1',3'-dihydro-1',4-dioxo-, methyl ester
CID 380761
2-[(4-Fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid
CID 21471509
2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxy-1H-indene-1,3(2H)-dione
CID 740422
3-Benzoyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 12419015

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The IUPAC name of (1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one (CID 11288756) is (1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one.
What is the SMILES notation for (1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The canonical SMILES for (1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one is C[C@]12CC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCCC2=O.
What is the InChIKey of (1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The InChIKey is NWQSJKTWDXKUMB-XYPHTWIQSA-N. The full InChI is InChI=1S/C17H20O3/c1-16-11-9-13(15(19)12-6-3-2-4-7-12)17(16,20)10-5-8-14(16)18/h2-4,6-7,13,20H,5,8-11H2,1H3/t13-,16-,17+/m1/s1.
What are the key properties of (1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-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 (1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one is sourced from PubChem (CID 11288756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).