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

C10H14O3 — CID 11105987

IUPAC(3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione
SMILESC[C@@]12CC(=O)C[C@]1(O)CCCC2=O
InChIInChI=1S/C10H14O3/c1-9-5-7(11)6-10(9,13)4-2-3-8(9)12/h13H,2-6H2,1H3/t9-,10+/m0/s1
InChIKeyXQYSTCJYDVNYNK-VHSXEESVSA-N
MW182.22 g/mol
LogP0.84
Rot. Bonds

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

(3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione (PubChem CID 11105987) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione.

Molecular Properties

Compound Name(3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione
PubChem CID11105987
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione
SMILESC[C@@]12CC(=O)C[C@]1(O)CCCC2=O
InChIInChI=1S/C10H14O3/c1-9-5-7(11)6-10(9,13)4-2-3-8(9)12/h13H,2-6H2,1H3/t9-,10+/m0/s1
InChIKeyXQYSTCJYDVNYNK-VHSXEESVSA-N
XLogP0.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
2,3,3-trihydroxy-2-methylcyclohexan-1-one
CID 67931536
2-hydroxy-2-methylcyclooctane-1,4-dione
CID 90777328
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
5-hydroxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 130149139
(4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
CID 135020573
(3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 10377283
3-hydroxy-3-methylcyclopentadecan-1-one
CID 11311367
2,3-dihydroxy-3-methylcyclohexan-1-one
CID 85393180
2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one
CID 10986882
2,2-dimethyl-1-azaspiro[5.5]undecan-4-one
CID 14961667
trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
CID 97161679

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione?
The IUPAC name of (3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione (CID 11105987) is (3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione.
What is the SMILES notation for (3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione?
The canonical SMILES for (3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione is C[C@@]12CC(=O)C[C@]1(O)CCCC2=O.
What is the InChIKey of (3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione?
The InChIKey is XQYSTCJYDVNYNK-VHSXEESVSA-N. The full InChI is InChI=1S/C10H14O3/c1-9-5-7(11)6-10(9,13)4-2-3-8(9)12/h13H,2-6H2,1H3/t9-,10+/m0/s1.
What are the key properties of (3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione?
(3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione has a molecular weight of 182.22 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione is sourced from PubChem (CID 11105987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).