(1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one

C19H18O2 — CID 131862528

IUPAC(1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccccc1C1(c2ccccc2C)[C@@H]2COC(=O)[C@@H]21
InChIInChI=1S/C19H18O2/c1-12-7-3-5-9-14(12)19(15-10-6-4-8-13(15)2)16-11-21-18(20)17(16)19/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyWVNIXNPKKDHGQZ-IAGOWNOFSA-N
MW278.35 g/mol
LogP3.39
Rot. Bonds2

About (1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one

(1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 131862528) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID131862528
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name(1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccccc1C1(c2ccccc2C)[C@@H]2COC(=O)[C@@H]21
InChIInChI=1S/C19H18O2/c1-12-7-3-5-9-14(12)19(15-10-6-4-8-13(15)2)16-11-21-18(20)17(16)19/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyWVNIXNPKKDHGQZ-IAGOWNOFSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 131862528) is (1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one is Cc1ccccc1C1(c2ccccc2C)[C@@H]2COC(=O)[C@@H]21.
What is the InChIKey of (1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is WVNIXNPKKDHGQZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H18O2/c1-12-7-3-5-9-14(12)19(15-10-6-4-8-13(15)2)16-11-21-18(20)17(16)19/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 278.35 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 131862528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).