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

C17H20O3 — CID 135006503

IUPAC(3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESCc1ccc(C[C@]23CCC(=O)C[C@@]2(O)CCC3=O)cc1
InChIInChI=1S/C17H20O3/c1-12-2-4-13(5-3-12)10-16-8-6-14(18)11-17(16,20)9-7-15(16)19/h2-5,20H,6-11H2,1H3/t16-,17-/m0/s1
InChIKeySLXBXVLTERBPOG-IRXDYDNUSA-N
MW272.34 g/mol
LogP2.37
Rot. Bonds2

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

(3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione (PubChem CID 135006503) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
PubChem CID135006503
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESCc1ccc(C[C@]23CCC(=O)C[C@@]2(O)CCC3=O)cc1
InChIInChI=1S/C17H20O3/c1-12-2-4-13(5-3-12)10-16-8-6-14(18)11-17(16,20)9-7-15(16)19/h2-5,20H,6-11H2,1H3/t16-,17-/m0/s1
InChIKeySLXBXVLTERBPOG-IRXDYDNUSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2,4-Diacetyl-5-hydroxy-5-methyl-3-phenyl-cyclohexanone
CID 288463
(3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135007186
2,4-Diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexanone
CID 2989264
2,4-Diacetyl-5-hydroxy-5-methyl-3-styryl cyclohexanone
CID 3328419
4-Benzoyl-3a-hydroxy-7a-methyl-5-propyl-octahydro-inden-1-one
CID 102483126
(4aR,9aR)-4a-hydroxy-9a-methyl-2,3,4,9-tetrahydrofluoren-1-one
CID 164852830
2,4-Diacetyl-5-hydroxy-5-methyl-3-(4-propan-2-ylphenyl)cyclohexan-1-one
CID 2890919
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
(3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 24970471
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-[(2,4,6-trimethylphenyl)methyl] (3aR,4R,7aR)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroindene-4-carbothioate
CID 60170033
S-benzyl (1R,3aR,7aR)-7a-hydroxy-3a-methyl-4-oxo-1,2,3,5,6,7-hexahydroindene-1-carbothioate
CID 60170105

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The IUPAC name of (3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione (CID 135006503) is (3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione.
What is the SMILES notation for (3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The canonical SMILES for (3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione is Cc1ccc(C[C@]23CCC(=O)C[C@@]2(O)CCC3=O)cc1.
What is the InChIKey of (3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The InChIKey is SLXBXVLTERBPOG-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H20O3/c1-12-2-4-13(5-3-12)10-16-8-6-14(18)11-17(16,20)9-7-15(16)19/h2-5,20H,6-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
(3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione has a molecular weight of 272.34 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione is sourced from PubChem (CID 135006503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).