(1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

C13H14O2 — CID 131856201

IUPAC(1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@@H]2COC(=O)[C@@]21c1ccccc1
InChIInChI=1S/C13H14O2/c1-12(2)10-8-15-11(14)13(10,12)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-,13+/m0/s1
InChIKeyIRKSBFHAGBIJRC-GXFFZTMASA-N
MW202.25 g/mol
LogP2.14
Rot. Bonds1

About (1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

(1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 131856201) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID131856201
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@@H]2COC(=O)[C@@]21c1ccccc1
InChIInChI=1S/C13H14O2/c1-12(2)10-8-15-11(14)13(10,12)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-,13+/m0/s1
InChIKeyIRKSBFHAGBIJRC-GXFFZTMASA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 131856201) is (1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one is CC1(C)[C@@H]2COC(=O)[C@@]21c1ccccc1.
What is the InChIKey of (1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is IRKSBFHAGBIJRC-GXFFZTMASA-N. The full InChI is InChI=1S/C13H14O2/c1-12(2)10-8-15-11(14)13(10,12)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of (1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 131856201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).