1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone

C18H24O2 — CID 101377743

IUPAC1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone
SMILESC=CC[C@@H]1CC[C@@H](C(C)=O)[C@H](CCc2ccccc2)O1
InChIInChI=1S/C18H24O2/c1-3-7-16-11-12-17(14(2)19)18(20-16)13-10-15-8-5-4-6-9-15/h3-6,8-9,16-18H,1,7,10-13H2,2H3/t16-,17+,18+/m1/s1
InChIKeyYIQADIYZFPNEOG-SQNIBIBYSA-N
MW272.39 g/mol
LogP3.95
Rot. Bonds6

About 1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone

1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone (PubChem CID 101377743) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone
PubChem CID101377743
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone
SMILESC=CC[C@@H]1CC[C@@H](C(C)=O)[C@H](CCc2ccccc2)O1
InChIInChI=1S/C18H24O2/c1-3-7-16-11-12-17(14(2)19)18(20-16)13-10-15-8-5-4-6-9-15/h3-6,8-9,16-18H,1,7,10-13H2,2H3/t16-,17+,18+/m1/s1
InChIKeyYIQADIYZFPNEOG-SQNIBIBYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 246929
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4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
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CID 10490780
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
5-Hydroxy-1,6-diphenylhexan-3-one
CID 44585756
(3R,4R)-3-non-8-enyl-4-(2-phenylethyl)oxetan-2-one
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5-Hydroxy-1-phenyldecan-3-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone (CID 101377743) is 1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone is C=CC[C@@H]1CC[C@@H](C(C)=O)[C@H](CCc2ccccc2)O1.
What is the InChIKey of 1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone?
The InChIKey is YIQADIYZFPNEOG-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H24O2/c1-3-7-16-11-12-17(14(2)19)18(20-16)13-10-15-8-5-4-6-9-15/h3-6,8-9,16-18H,1,7,10-13H2,2H3/t16-,17+,18+/m1/s1.
What are the key properties of 1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone?
1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone has a molecular weight of 272.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,6S)-2-(2-phenylethyl)-6-prop-2-enyloxan-3-yl]ethanone is sourced from PubChem (CID 101377743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).