(3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione

C16H17ClO3 — CID 24970471

IUPAC(3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESO=C1CC[C@]2(Cc3ccc(Cl)cc3)C(=O)CC[C@]2(O)C1
InChIInChI=1S/C16H17ClO3/c17-12-3-1-11(2-4-12)9-15-7-5-13(18)10-16(15,20)8-6-14(15)19/h1-4,20H,5-10H2/t15-,16-/m0/s1
InChIKeyATTBFOYWKMSXCO-HOTGVXAUSA-N
MW292.76 g/mol
LogP2.72
Rot. Bonds2

About (3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione

(3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione (PubChem CID 24970471) has the molecular formula C16H17ClO3 and a molecular weight of 292.76 g/mol. Its IUPAC name is (3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
PubChem CID24970471
Molecular FormulaC16H17ClO3
Molecular Weight292.76 g/mol
Exact Mass292.09
IUPAC Name(3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESO=C1CC[C@]2(Cc3ccc(Cl)cc3)C(=O)CC[C@]2(O)C1
InChIInChI=1S/C16H17ClO3/c17-12-3-1-11(2-4-12)9-15-7-5-13(18)10-16(15,20)8-6-14(15)19/h1-4,20H,5-10H2/t15-,16-/m0/s1
InChIKeyATTBFOYWKMSXCO-HOTGVXAUSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione with MolForge

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Related Compounds

(3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135007186
(3aS,7aR)-7a-benzyl-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575745
(3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575747
(3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135006503
(3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135006723
(3aS,6aS)-5-(4-chlorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
CID 168334644
2,4-Diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexanone
CID 2868782
(1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 70173601
(1R,5S,6R)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 70177944
(2S,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 752773
(2S,3S,4S,5S)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 1362341
(2R,3R,4S,5S)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 6581716

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The IUPAC name of (3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione (CID 24970471) is (3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione.
What is the SMILES notation for (3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The canonical SMILES for (3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione is O=C1CC[C@]2(Cc3ccc(Cl)cc3)C(=O)CC[C@]2(O)C1.
What is the InChIKey of (3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The InChIKey is ATTBFOYWKMSXCO-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H17ClO3/c17-12-3-1-11(2-4-12)9-15-7-5-13(18)10-16(15,20)8-6-14(15)19/h1-4,20H,5-10H2/t15-,16-/m0/s1.
What are the key properties of (3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
(3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione has a molecular weight of 292.76 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione is sourced from PubChem (CID 24970471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).