(E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one

C14H14O2 — CID 6933089

IUPAC(E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)[C@]12CCC[C@@H]1O2
InChIInChI=1S/C14H14O2/c15-12(14-10-4-7-13(14)16-14)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,13H,4,7,10H2/b9-8+/t13-,14+/m0/s1
InChIKeyNZXHLNNSFKUNFN-NYCDYWJRSA-N
MW214.26 g/mol
LogP2.59
Rot. Bonds3

About (E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 6933089) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one
PubChem CID6933089
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)[C@]12CCC[C@@H]1O2
InChIInChI=1S/C14H14O2/c15-12(14-10-4-7-13(14)16-14)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,13H,4,7,10H2/b9-8+/t13-,14+/m0/s1
InChIKeyNZXHLNNSFKUNFN-NYCDYWJRSA-N
XLogP2.59
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one
CID 2795042
(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-en-1-one
CID 770257
1-[(5R,9R)-9-hydroxy-1-azaspiro[4.4]nonan-1-yl]-3-phenylprop-2-en-1-one
CID 171148311
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
CID 131855579
CID 131855579
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one (CID 6933089) is (E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)[C@]12CCC[C@@H]1O2.
What is the InChIKey of (E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is NZXHLNNSFKUNFN-NYCDYWJRSA-N. The full InChI is InChI=1S/C14H14O2/c15-12(14-10-4-7-13(14)16-14)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,13H,4,7,10H2/b9-8+/t13-,14+/m0/s1.
What are the key properties of (E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 214.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 6933089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).