(1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid

C13H14O2 — CID 129353718

IUPAC(1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CCC[C@]21c1ccccc1
InChIInChI=1S/C13H14O2/c14-12(15)11-10-7-4-8-13(10,11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,15)/t10-,11+,13+/m1/s1
InChIKeyQHMYGBYQLGBKGQ-MDZLAQPJSA-N
MW202.25 g/mol
LogP2.44
Rot. Bonds2

About (1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 129353718) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID129353718
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CCC[C@]21c1ccccc1
InChIInChI=1S/C13H14O2/c14-12(15)11-10-7-4-8-13(10,11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,15)/t10-,11+,13+/m1/s1
InChIKeyQHMYGBYQLGBKGQ-MDZLAQPJSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate
CID 125469612
(2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid
CID 7918753
(2R,3R,5R,6S)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid
CID 125115620
[2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate
CID 101386328
(1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane
CID 102110217
(2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid
CID 135362082
4-carbamoyl-4-phenylcyclohexane-1-carboxylic acid
CID 115046067
cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
CID 14915548
4-hydroxy-4-phenylcyclohexane-1-carboxylic acid
CID 58909501
2-cyclohexyl-2,6-diphenylcyclohexan-1-ol
CID 130286217
bis[(1R)-2,2-diphenylcyclopentyl] oxalate
CID 102182330
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid (CID 129353718) is (1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)[C@@H]1[C@H]2CCC[C@]21c1ccccc1.
What is the InChIKey of (1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is QHMYGBYQLGBKGQ-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H14O2/c14-12(15)11-10-7-4-8-13(10,11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,15)/t10-,11+,13+/m1/s1.
What are the key properties of (1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 202.25 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 129353718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).