(1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one

C13H14O — CID 102073456

IUPAC(1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one
SMILESC[C@H]1C(=O)C[C@]2(c3ccccc3)C[C@H]12
InChIInChI=1S/C13H14O/c1-9-11-7-13(11,8-12(9)14)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11-,13+/m1/s1
InChIKeyRZYPZRGWHDAPFW-XWIASGKRSA-N
MW186.25 g/mol
LogP2.55
Rot. Bonds1

About (1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one

(1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one (PubChem CID 102073456) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one
PubChem CID102073456
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one
SMILESC[C@H]1C(=O)C[C@]2(c3ccccc3)C[C@H]12
InChIInChI=1S/C13H14O/c1-9-11-7-13(11,8-12(9)14)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11-,13+/m1/s1
InChIKeyRZYPZRGWHDAPFW-XWIASGKRSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one (CID 102073456) is (1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one is C[C@H]1C(=O)C[C@]2(c3ccccc3)C[C@H]12.
What is the InChIKey of (1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one?
The InChIKey is RZYPZRGWHDAPFW-XWIASGKRSA-N. The full InChI is InChI=1S/C13H14O/c1-9-11-7-13(11,8-12(9)14)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11-,13+/m1/s1.
What are the key properties of (1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one?
(1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one has a molecular weight of 186.25 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 102073456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).