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

C13H14O2 — CID 102452321

IUPAC(1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccccc1C[C@]12CCC(=O)[C@H]1O2
InChIInChI=1S/C13H14O2/c1-9-4-2-3-5-10(9)8-13-7-6-11(14)12(13)15-13/h2-5,12H,6-8H2,1H3/t12-,13-/m1/s1
InChIKeyOXWQLJPSMCXSCY-CHWSQXEVSA-N
MW202.25 g/mol
LogP2.04
Rot. Bonds2

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

(1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 102452321) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID102452321
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccccc1C[C@]12CCC(=O)[C@H]1O2
InChIInChI=1S/C13H14O2/c1-9-4-2-3-5-10(9)8-13-7-6-11(14)12(13)15-13/h2-5,12H,6-8H2,1H3/t12-,13-/m1/s1
InChIKeyOXWQLJPSMCXSCY-CHWSQXEVSA-N
XLogP2.04
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-5-[(2-methylphenyl)methyl]-1,3-oxazolidin-2-one
CID 117158984
2-[(2-methylphenyl)methyl]pyrrolidin-3-one
CID 83829267
6-methyl-6-[(2-methylphenyl)methyl]morpholin-3-one
CID 117159172
4-[(2-methylphenyl)methyl]-1,3-oxazolidin-2-one
CID 117158894
N-[[1-[(2-methylphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66025115
N,N,4-trimethyl-1-[(2-methylphenyl)methyl]cyclohexan-1-amine
CID 70921602
[1-[(2-methylphenyl)methyl]-2,3-dihydroinden-1-yl]methanamine
CID 65409246
3,4-dimethyl-1-[(2-methylphenyl)methyl]cyclohexan-1-amine
CID 64733363
3-(bromomethyl)-3-[(2-methylphenyl)methyl]oxolane
CID 66048541
N-[[4-[(2-methylphenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 62906269
[4,4-dimethyl-1-[(2-methylphenyl)methyl]cyclohexyl]methanamine
CID 65390377
N-methyl-1-[1-[(2-methylphenyl)methyl]cyclopropyl]ethanamine
CID 106797530

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one (CID 102452321) is (1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one is Cc1ccccc1C[C@]12CCC(=O)[C@H]1O2.
What is the InChIKey of (1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is OXWQLJPSMCXSCY-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H14O2/c1-9-4-2-3-5-10(9)8-13-7-6-11(14)12(13)15-13/h2-5,12H,6-8H2,1H3/t12-,13-/m1/s1.
What are the key properties of (1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one?
(1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 102452321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).