(1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one

C12H12O5S — CID 12015989

IUPAC(1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@@H]2OC[C@@H](O2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O5S/c13-9-6-11-16-7-10(17-11)12(9)18(14,15)8-4-2-1-3-5-8/h1-5,10-12H,6-7H2/t10-,11-,12+/m1/s1
InChIKeySBQVEEDOWKAGGH-UTUOFQBUSA-N
MW268.29 g/mol
LogP0.54
Rot. Bonds2

About (1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one

(1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one (PubChem CID 12015989) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is (1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one
PubChem CID12015989
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name(1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@@H]2OC[C@@H](O2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O5S/c13-9-6-11-16-7-10(17-11)12(9)18(14,15)8-4-2-1-3-5-8/h1-5,10-12H,6-7H2/t10-,11-,12+/m1/s1
InChIKeySBQVEEDOWKAGGH-UTUOFQBUSA-N
XLogP0.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 16058316
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
4-Phenylthio-7,8-dioxabicyclo[3.2.1]octan-2-one
CID 4283726
(1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 177108767
(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-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)
CID 1247820
3-(Benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane
CID 5180440
(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
(1R,2S,5S)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6921080
(1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6977931
(1R,2R,5S)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7021200

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one (CID 12015989) is (1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one is O=C1C[C@@H]2OC[C@@H](O2)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one?
The InChIKey is SBQVEEDOWKAGGH-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H12O5S/c13-9-6-11-16-7-10(17-11)12(9)18(14,15)8-4-2-1-3-5-8/h1-5,10-12H,6-7H2/t10-,11-,12+/m1/s1.
What are the key properties of (1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one?
(1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one has a molecular weight of 268.29 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-(benzenesulfonyl)-6,8-dioxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 12015989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).