(1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid

C21H22O2 — CID 139049631

IUPAC(1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)[C@]1(c2ccccc2)[C@H]2CCC[C@]21CCc1ccccc1
InChIInChI=1S/C21H22O2/c22-19(23)21(17-10-5-2-6-11-17)18-12-7-14-20(18,21)15-13-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,22,23)/t18-,20-,21-/m0/s1
InChIKeyGLJRJZVPTOUDTH-JBACZVJFSA-N
MW306.41 g/mol
LogP4.44
Rot. Bonds5

About (1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 139049631) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID139049631
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name(1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)[C@]1(c2ccccc2)[C@H]2CCC[C@]21CCc1ccccc1
InChIInChI=1S/C21H22O2/c22-19(23)21(17-10-5-2-6-11-17)18-12-7-14-20(18,21)15-13-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,22,23)/t18-,20-,21-/m0/s1
InChIKeyGLJRJZVPTOUDTH-JBACZVJFSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid (CID 139049631) is (1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)[C@]1(c2ccccc2)[C@H]2CCC[C@]21CCc1ccccc1.
What is the InChIKey of (1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is GLJRJZVPTOUDTH-JBACZVJFSA-N. The full InChI is InChI=1S/C21H22O2/c22-19(23)21(17-10-5-2-6-11-17)18-12-7-14-20(18,21)15-13-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,22,23)/t18-,20-,21-/m0/s1.
What are the key properties of (1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-6-phenyl-1-(2-phenylethyl)bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 139049631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).