(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid

C11H16O4 — CID 90658697

IUPAC(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid
SMILESC[C@]12CC[C@@H](O)[C@@H](C(=O)O)[C@@H]1CCC2=O
InChIInChI=1S/C11H16O4/c1-11-5-4-7(12)9(10(14)15)6(11)2-3-8(11)13/h6-7,9,12H,2-5H2,1H3,(H,14,15)/t6-,7+,9-,11-/m0/s1
InChIKeySGOHPGDCWYIGSZ-NJANEAIBSA-N
MW212.24 g/mol
LogP0.83
Rot. Bonds1

About (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid

(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid (PubChem CID 90658697) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid
PubChem CID90658697
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid
SMILESC[C@]12CC[C@@H](O)[C@@H](C(=O)O)[C@@H]1CCC2=O
InChIInChI=1S/C11H16O4/c1-11-5-4-7(12)9(10(14)15)6(11)2-3-8(11)13/h6-7,9,12H,2-5H2,1H3,(H,14,15)/t6-,7+,9-,11-/m0/s1
InChIKeySGOHPGDCWYIGSZ-NJANEAIBSA-N
XLogP0.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid with MolForge

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Related Compounds

{(1R,3alphaS,4S,5S,7alphaR)-1-[(1R)-1,5-dimethylhexyl]-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7alpha-methyloctahydro-1H-inden-4-yl}acetic acid
CID 6398886
5OH-Hic
CID 90658696
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate
CID 86290214
1-(7-Hydroxy-7a-methyl-3-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl)ethanone
CID 13970046
Botryaloic acid
CID 101967066
3alpha-Hydroxy-1,7-dioxo-5beta-cholan-24-oic Acid
CID 5284029
(1R,3aS,4R,5S,7aS)-5-hydroxy-1,3a,4,7a-tetramethyl-1,3,4,5,6,7-hexahydroinden-2-one
CID 10536444
5-Hydroxy-4-(3-hydroxypropyl)-7a-methyloctahydro-1h-inden-1-one
CID 12799589
(3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid
CID 13072737
ethyl (1S,3aR,7aS)-1-acetyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 101153666
Methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 132551546
(3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one
CID 134856276

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid?
The IUPAC name of (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid (CID 90658697) is (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid.
What is the SMILES notation for (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid?
The canonical SMILES for (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid is C[C@]12CC[C@@H](O)[C@@H](C(=O)O)[C@@H]1CCC2=O.
What is the InChIKey of (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid?
The InChIKey is SGOHPGDCWYIGSZ-NJANEAIBSA-N. The full InChI is InChI=1S/C11H16O4/c1-11-5-4-7(12)9(10(14)15)6(11)2-3-8(11)13/h6-7,9,12H,2-5H2,1H3,(H,14,15)/t6-,7+,9-,11-/m0/s1.
What are the key properties of (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid?
(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid is sourced from PubChem (CID 90658697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).