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

C11H15O4- — CID 90658696

IUPAC(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
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)/p-1/t6-,7+,9-,11-/m0/s1
InChIKeySGOHPGDCWYIGSZ-NJANEAIBSA-M
MW211.24 g/mol
LogP-0.51
Rot. Bonds1

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

(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate (PubChem CID 90658696) has the molecular formula C11H15O4- and a molecular weight of 211.24 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-carboxylate.

Molecular Properties

Compound Name(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
PubChem CID90658696
Molecular FormulaC11H15O4-
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
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)/p-1/t6-,7+,9-,11-/m0/s1
InChIKeySGOHPGDCWYIGSZ-NJANEAIBSA-M
XLogP-0.51
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate
CID 86290214
(3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid
CID 13072737
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
(1S*,2S*,6S*)-2-Methoxycarbonyl-1-hydroxy-6-methylbicyclo[4.3.0]-nonan-7-one
CID 145864074
7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one
CID 164683888
(6r,7s)-7-Hydroxy-3a-methyl-3-oxododecahydro-1h-cyclopenta[a]naphthalene-6-carboxylic acid
CID 168268241
3-(5-(Carboxymethyl)-5-hydroxy-7a-methyl-1-oxooctahydro-1h-inden-4-yl)propanoic acid
CID 168268255
3-Hydroxy-3-((6r,7s)-7-hydroxy-3a-methyl-3-oxododecahydro-1h-cyclopenta[a]naphthalen-6-yl) propanoic acid
CID 168268263
3-((1r,3As,4s,7ar)-1-((s)-1-hydroxypropan-2-yl)-7a-methyl-5-oxooctahydro-1h-inden-4-yl) propanoic acid
CID 172907269
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid
CID 86290215
(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid
CID 90658697

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-carboxylate?
The IUPAC name of (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate (CID 90658696) is (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate.
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-carboxylate?
The canonical SMILES for (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate 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-carboxylate?
The InChIKey is SGOHPGDCWYIGSZ-NJANEAIBSA-M. 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)/p-1/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-carboxylate?
(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate has a molecular weight of 211.24 g/mol, XLogP of -0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 90658696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).