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

C15H16O4S — CID 177108767

IUPAC(1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](C/C=C/S(=O)c2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C15H16O4S/c16-13-9-11(14-10-18-15(13)19-14)5-4-8-20(17)12-6-2-1-3-7-12/h1-4,6-8,11,14-15H,5,9-10H2/b8-4+/t11-,14+,15+,20?/m0/s1
InChIKeyVIRZRMLKGGWFOK-PUYPJWGFSA-N
MW292.36 g/mol
LogP2.03
Rot. Bonds4

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

(1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 177108767) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID177108767
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name(1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](C/C=C/S(=O)c2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C15H16O4S/c16-13-9-11(14-10-18-15(13)19-14)5-4-8-20(17)12-6-2-1-3-7-12/h1-4,6-8,11,14-15H,5,9-10H2/b8-4+/t11-,14+,15+,20?/m0/s1
InChIKeyVIRZRMLKGGWFOK-PUYPJWGFSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R,2S,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 16058316
(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 933264
4-Phenylthio-7,8-dioxabicyclo[3.2.1]octan-2-one
CID 4283726
(1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 177108774
(1r,2r,5r)-2-Benzenesulfonyl-6,8-dioxa-bicyclo[3.2.1]octan-3-one
CID 12015989
(1R,2R,5R)-2-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)
CID 1247820
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene
CID 168908395
(1S,2S,5S)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 684522
(1S,2S,5S)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1757059
2-(4-Methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 3835681
(1R,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6546309
(1R,2S,5S)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6921080

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 177108767) is (1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1C[C@H](C/C=C/S(=O)c2ccccc2)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is VIRZRMLKGGWFOK-PUYPJWGFSA-N. The full InChI is InChI=1S/C15H16O4S/c16-13-9-11(14-10-18-15(13)19-14)5-4-8-20(17)12-6-2-1-3-7-12/h1-4,6-8,11,14-15H,5,9-10H2/b8-4+/t11-,14+,15+,20?/m0/s1.
What are the key properties of (1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 292.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 177108767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).