(3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid

C13H14O3 — CID 124707596

IUPAC(3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid
SMILESO=C(O)[C@]1(O)c2ccccc2[C@H]2CCC[C@@H]21
InChIInChI=1S/C13H14O3/c14-12(15)13(16)10-6-2-1-4-8(10)9-5-3-7-11(9)13/h1-2,4,6,9,11,16H,3,5,7H2,(H,14,15)/t9-,11+,13+/m1/s1
InChIKeyGPCDGCILOWDPBI-CDMKHQONSA-N
MW218.25 g/mol
LogP1.86
Rot. Bonds1

About (3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid

(3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid (PubChem CID 124707596) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid
PubChem CID124707596
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid
SMILESO=C(O)[C@]1(O)c2ccccc2[C@H]2CCC[C@@H]21
InChIInChI=1S/C13H14O3/c14-12(15)13(16)10-6-2-1-4-8(10)9-5-3-7-11(9)13/h1-2,4,6,9,11,16H,3,5,7H2,(H,14,15)/t9-,11+,13+/m1/s1
InChIKeyGPCDGCILOWDPBI-CDMKHQONSA-N
XLogP1.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
CID 132989947
(4aR,9S,9aS)-9-methyl-1,2,3,4,4a,9a-hexahydrofluoren-9-amine
CID 70658400
1-(2-cyclobutylphenyl)cyclopentane-1-carboxylic acid
CID 117362898
(2R,6R,7S,11R)-2-phenyltetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-triene
CID 15267160
1-(2-cyclohexylphenyl)cyclobutane-1-carboxylic acid
CID 117399697
1-(2-cyclohexylphenyl)cyclopropane-1-carboxylic acid
CID 117362895
6-benzylspiro[2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4,9'-fluorene]
CID 162273296
1a,2-dihydro-1H-cyclopropa[b]indole-6b-carboxylic acid
CID 105436004
(1R,8bR)-2,3,4,4a-tetrahydro-1H-biphenylene-1,8b-diol
CID 130927469
1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid
CID 117484269
(4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid
CID 56983279
1-(2-piperidin-4-ylphenyl)cyclobutane-1-carboxylic acid
CID 117402401

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid?
The IUPAC name of (3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid (CID 124707596) is (3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid.
What is the SMILES notation for (3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid?
The canonical SMILES for (3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid is O=C(O)[C@]1(O)c2ccccc2[C@H]2CCC[C@@H]21.
What is the InChIKey of (3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid?
The InChIKey is GPCDGCILOWDPBI-CDMKHQONSA-N. The full InChI is InChI=1S/C13H14O3/c14-12(15)13(16)10-6-2-1-4-8(10)9-5-3-7-11(9)13/h1-2,4,6,9,11,16H,3,5,7H2,(H,14,15)/t9-,11+,13+/m1/s1.
What are the key properties of (3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid?
(3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid is sourced from PubChem (CID 124707596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).