trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid

C14H16O4 — CID 102419760

IUPACtrans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)CCC[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C14H16O4/c15-12-11(9-10-5-2-1-3-6-10)7-4-8-14(12,18)13(16)17/h1-3,5-6,11,18H,4,7-9H2,(H,16,17)/t11-,14+/m0/s1
InChIKeyGITZGWCGXAESBV-SMDDNHRTSA-N
MW248.28 g/mol
LogP1.41
Rot. Bonds3

About trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid

trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid (PubChem CID 102419760) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid
PubChem CID102419760
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nametrans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)CCC[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C14H16O4/c15-12-11(9-10-5-2-1-3-6-10)7-4-8-14(12,18)13(16)17/h1-3,5-6,11,18H,4,7-9H2,(H,16,17)/t11-,14+/m0/s1
InChIKeyGITZGWCGXAESBV-SMDDNHRTSA-N
XLogP1.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid 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

3-benzyl-1-(difluoromethyl)-2-oxocyclooctane-1-carboxylic acid
CID 150325553
5-benzyl-2-bromo-2-methylcyclopentan-1-one
CID 163734589
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759
trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one
CID 101393001
4-benzyl-5-oxopyrrolidine-2-carboxylic acid
CID 14504092
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 20503473
(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
CID 118570434
(6Z)-2-benzyl-6-benzylidenecyclohexan-1-one
CID 23187438
ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate
CID 91438276
(1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 46842300
N-(2-chloroethyl)-N-cyclopropyl-2-phenylacetamide
CID 63394434

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid (CID 102419760) is trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid is O=C(O)[C@@]1(O)CCC[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is GITZGWCGXAESBV-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H16O4/c15-12-11(9-10-5-2-1-3-6-10)7-4-8-14(12,18)13(16)17/h1-3,5-6,11,18H,4,7-9H2,(H,16,17)/t11-,14+/m0/s1.
What are the key properties of trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid?
trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 102419760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).