(1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid

C17H20O3 — CID 70173593

IUPAC(1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1cc(C)c(C[C@@]23C(=O)CC[C@H]2[C@H]3C(=O)O)c(C)c1
InChIInChI=1S/C17H20O3/c1-9-6-10(2)12(11(3)7-9)8-17-13(4-5-14(17)18)15(17)16(19)20/h6-7,13,15H,4-5,8H2,1-3H3,(H,19,20)/t13-,15-,17-/m0/s1
InChIKeyRXPXJEHAEVLFQU-QRTARXTBSA-N
MW272.34 g/mol
LogP2.83
Rot. Bonds3

About (1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid

(1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 70173593) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID70173593
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1cc(C)c(C[C@@]23C(=O)CC[C@H]2[C@H]3C(=O)O)c(C)c1
InChIInChI=1S/C17H20O3/c1-9-6-10(2)12(11(3)7-9)8-17-13(4-5-14(17)18)15(17)16(19)20/h6-7,13,15H,4-5,8H2,1-3H3,(H,19,20)/t13-,15-,17-/m0/s1
InChIKeyRXPXJEHAEVLFQU-QRTARXTBSA-N
XLogP2.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 70173593) is (1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid is Cc1cc(C)c(C[C@@]23C(=O)CC[C@H]2[C@H]3C(=O)O)c(C)c1.
What is the InChIKey of (1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is RXPXJEHAEVLFQU-QRTARXTBSA-N. The full InChI is InChI=1S/C17H20O3/c1-9-6-10(2)12(11(3)7-9)8-17-13(4-5-14(17)18)15(17)16(19)20/h6-7,13,15H,4-5,8H2,1-3H3,(H,19,20)/t13-,15-,17-/m0/s1.
What are the key properties of (1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 70173593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).