(1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene

C12H12O — CID 125487330

IUPAC(1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene
SMILESC1=C[C@H](c2ccccc2)[C@@H]2O[C@H]2C1
InChIInChI=1S/C12H12O/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)13-11/h1-7,10-12H,8H2/t10-,11+,12+/m1/s1
InChIKeyJQCDTPIOPLRUKU-WOPDTQHZSA-N
MW172.23 g/mol
LogP2.50
Rot. Bonds1

About (1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene

(1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene (PubChem CID 125487330) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is (1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene
PubChem CID125487330
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name(1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene
SMILESC1=C[C@H](c2ccccc2)[C@@H]2O[C@H]2C1
InChIInChI=1S/C12H12O/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)13-11/h1-7,10-12H,8H2/t10-,11+,12+/m1/s1
InChIKeyJQCDTPIOPLRUKU-WOPDTQHZSA-N
XLogP2.50
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium
CID 102388817
(2R)-2-[(2R,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-6-one
CID 11206694
2-[(1R)-2-phenylcyclopent-3-en-1-yl]acetaldehyde
CID 102485646
(1R,5R,7S)-7-phenyl-2,6-dioxabicyclo[3.2.0]heptane
CID 101092394
(1R,5R,7R)-7-phenyl-2,6-dioxabicyclo[3.2.0]heptane
CID 101092393
(2R,3S)-2-phenyl-3-[(2S,3R)-3-phenyloxiran-2-yl]oxirane
CID 134931681
(7S)-7-phenyl-2,6-dioxabicyclo[3.2.0]heptane
CID 101141161
2-(oxiran-2-yl)-3-phenyloxirane
CID 87255492
(2-methylcyclopent-3-en-1-yl)benzene
CID 85085291
(2R,6S)-2-phenyl-6-(trifluoromethyl)-3,6-dihydro-2H-pyran
CID 162538407
2,3,5,6,8,9,11,12,14,15-decakis-phenyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 20606657
2-(3-phenyloxiran-2-yl)-1,3-dioxolane
CID 15785878

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene?
The IUPAC name of (1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene (CID 125487330) is (1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene is C1=C[C@H](c2ccccc2)[C@@H]2O[C@H]2C1.
What is the InChIKey of (1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene?
The InChIKey is JQCDTPIOPLRUKU-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H12O/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)13-11/h1-7,10-12H,8H2/t10-,11+,12+/m1/s1.
What are the key properties of (1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene?
(1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene has a molecular weight of 172.23 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 125487330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).