(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one

C28H40O10S — CID 157072371

IUPAC(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.CC1(C)O[C@@H]2[C@H]3OC(=O)[C@H](O)[C@H]3C[C@@H]2O1
InChIInChI=1S/C18H26O5S.C10H14O5/c1-3-7-17-16(13(2)18(23-17)10-14(20)11-19)12-24(21,22)15-8-5-4-6-9-15;1-10(2)14-5-3-4-6(11)9(12)13-7(4)8(5)15-10/h3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;4-8,11H,3H2,1-2H3/t13-,14+,16-,17+,18-;4-,5+,6-,7+,8+/m11/s1
InChIKeyACOQRGCPHIBNHA-FAKWCAEYSA-N
MW568.69 g/mol
LogP1.61
Rot. Bonds8

About (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one

(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 157072371) has the molecular formula C28H40O10S and a molecular weight of 568.69 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID157072371
Molecular FormulaC28H40O10S
Molecular Weight568.69 g/mol
Exact Mass568.23
IUPAC Name(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.CC1(C)O[C@@H]2[C@H]3OC(=O)[C@H](O)[C@H]3C[C@@H]2O1
InChIInChI=1S/C18H26O5S.C10H14O5/c1-3-7-17-16(13(2)18(23-17)10-14(20)11-19)12-24(21,22)15-8-5-4-6-9-15;1-10(2)14-5-3-4-6(11)9(12)13-7(4)8(5)15-10/h3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;4-8,11H,3H2,1-2H3/t13-,14+,16-,17+,18-;4-,5+,6-,7+,8+/m11/s1
InChIKeyACOQRGCPHIBNHA-FAKWCAEYSA-N
XLogP1.61
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one with MolForge

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Related Compounds

[(1R)-1-[(2S,3R,12R)-2-tert-butyl-12-hydroxy-3-(4-iodophenyl)sulfonyloxy-6,11-dioxo-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecan-13-yl]-1,3-dihydroxypropan-2-yl] 2-methylpropanoate
CID 88269840
(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 159246990

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one (CID 157072371) is (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one is C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.CC1(C)O[C@@H]2[C@H]3OC(=O)[C@H](O)[C@H]3C[C@@H]2O1.
What is the InChIKey of (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is ACOQRGCPHIBNHA-FAKWCAEYSA-N. The full InChI is InChI=1S/C18H26O5S.C10H14O5/c1-3-7-17-16(13(2)18(23-17)10-14(20)11-19)12-24(21,22)15-8-5-4-6-9-15;1-10(2)14-5-3-4-6(11)9(12)13-7(4)8(5)15-10/h3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;4-8,11H,3H2,1-2H3/t13-,14+,16-,17+,18-;4-,5+,6-,7+,8+/m11/s1.
What are the key properties of (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 568.69 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2S,6S,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 157072371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).