2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol

C14H14O2 — CID 101451441

IUPAC2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol
SMILESOC1(C#Cc2ccccc2)CCCC2OC21
InChIInChI=1S/C14H14O2/c15-14(9-4-7-12-13(14)16-12)10-8-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7,9H2
InChIKeyVHRBRKVYIDNBNE-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.72
Rot. Bonds

About 2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol

2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol (PubChem CID 101451441) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol.

Molecular Properties

Compound Name2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol
PubChem CID101451441
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol
SMILESOC1(C#Cc2ccccc2)CCCC2OC21
InChIInChI=1S/C14H14O2/c15-14(9-4-7-12-13(14)16-12)10-8-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7,9H2
InChIKeyVHRBRKVYIDNBNE-UHFFFAOYSA-N
XLogP1.72
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentan-1-ol
CID 101375058
(1R)-2-(cyclohexylmethylamino)-1-(2-phenylethynyl)cyclopentan-1-ol
CID 146160788
5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol
CID 141161058
(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 102212474
ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 86597288
trimethyl-[(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentyl]oxysilane
CID 134942107
2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol
CID 24887223
1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
CID 14662042
1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane
CID 24806214
(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one
CID 158919384
trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol
CID 101359421
(3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol
CID 67123077

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
The IUPAC name of 2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol (CID 101451441) is 2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol.
What is the SMILES notation for 2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
The canonical SMILES for 2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol is OC1(C#Cc2ccccc2)CCCC2OC21.
What is the InChIKey of 2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
The InChIKey is VHRBRKVYIDNBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c15-14(9-4-7-12-13(14)16-12)10-8-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7,9H2.
What are the key properties of 2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol has a molecular weight of 214.26 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol is sourced from PubChem (CID 101451441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).