(1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C15H16O5S — CID 177108774

IUPAC(1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](C/C=C/S(=O)(=O)c2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C15H16O5S/c16-13-9-11(14-10-19-15(13)20-14)5-4-8-21(17,18)12-6-2-1-3-7-12/h1-4,6-8,11,14-15H,5,9-10H2/b8-4+/t11-,14+,15+/m0/s1
InChIKeyXSAXAFXDPKQXFP-DMRWFIGPSA-N
MW308.35 g/mol
LogP1.69
Rot. Bonds4

About (1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 177108774) has the molecular formula C15H16O5S and a molecular weight of 308.35 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID177108774
Molecular FormulaC15H16O5S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name(1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](C/C=C/S(=O)(=O)c2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C15H16O5S/c16-13-9-11(14-10-19-15(13)20-14)5-4-8-21(17,18)12-6-2-1-3-7-12/h1-4,6-8,11,14-15H,5,9-10H2/b8-4+/t11-,14+,15+/m0/s1
InChIKeyXSAXAFXDPKQXFP-DMRWFIGPSA-N
XLogP1.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]piperidine
CID 71714470
(1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 124553998
(1S,2R,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 124553999
[(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene
CID 101203977
[(E)-4-deuteriobut-1-enyl]sulfonylbenzene
CID 10655536
(2E,4Z)-5-(benzenesulfonyl)penta-2,4-dien-1-ol
CID 100930005
(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534
2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexan-1-ol
CID 14785612
[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
CID 23255126
2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4597805

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 177108774) is (1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1C[C@H](C/C=C/S(=O)(=O)c2ccccc2)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is XSAXAFXDPKQXFP-DMRWFIGPSA-N. The full InChI is InChI=1S/C15H16O5S/c16-13-9-11(14-10-19-15(13)20-14)5-4-8-21(17,18)12-6-2-1-3-7-12/h1-4,6-8,11,14-15H,5,9-10H2/b8-4+/t11-,14+,15+/m0/s1.
What are the key properties of (1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 308.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 177108774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).