(1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one

C14H16O — CID 13026622

IUPAC(1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one
SMILESC[C@@]1(c2ccccc2)CC(=O)[C@@H]2C[C@@]21C
InChIInChI=1S/C14H16O/c1-13(10-6-4-3-5-7-10)9-12(15)11-8-14(11,13)2/h3-7,11H,8-9H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyCAWVISNJXQRNIZ-UBHSHLNASA-N
MW200.28 g/mol
LogP2.94
Rot. Bonds1

About (1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one

(1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one (PubChem CID 13026622) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one
PubChem CID13026622
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one
SMILESC[C@@]1(c2ccccc2)CC(=O)[C@@H]2C[C@@]21C
InChIInChI=1S/C14H16O/c1-13(10-6-4-3-5-7-10)9-12(15)11-8-14(11,13)2/h3-7,11H,8-9H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyCAWVISNJXQRNIZ-UBHSHLNASA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one (CID 13026622) is (1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one is C[C@@]1(c2ccccc2)CC(=O)[C@@H]2C[C@@]21C.
What is the InChIKey of (1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one?
The InChIKey is CAWVISNJXQRNIZ-UBHSHLNASA-N. The full InChI is InChI=1S/C14H16O/c1-13(10-6-4-3-5-7-10)9-12(15)11-8-14(11,13)2/h3-7,11H,8-9H2,1-2H3/t11-,13-,14-/m0/s1.
What are the key properties of (1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one?
(1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 13026622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).