(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

C27H38O11S — CID 159246990

IUPAC(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
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]2O[C@H]3[C@H](OC(=O)[C@@H]3O)[C@H]2O1
InChIInChI=1S/C18H26O5S.C9H12O6/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;1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;3-6,8,10H,1-2H3/t13-,14+,16-,17+,18-;3-,4-,5+,6-,8-/m11/s1
InChIKeyKUUNTTRQRJTHIA-APCUDKBVSA-N
MW570.66 g/mol
LogP0.95
Rot. Bonds8

About (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

(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 (PubChem CID 159246990) has the molecular formula C27H38O11S and a molecular weight of 570.66 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,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[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,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID159246990
Molecular FormulaC27H38O11S
Molecular Weight570.66 g/mol
Exact Mass570.21
IUPAC Name(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
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]2O[C@H]3[C@H](OC(=O)[C@@H]3O)[C@H]2O1
InChIInChI=1S/C18H26O5S.C9H12O6/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;1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;3-6,8,10H,1-2H3/t13-,14+,16-,17+,18-;3-,4-,5+,6-,8-/m11/s1
InChIKeyKUUNTTRQRJTHIA-APCUDKBVSA-N
XLogP0.95
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one with MolForge

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Related Compounds

(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
ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate;ethyl 2-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-4-methyloxolan-2-yl]acetate
CID 159807635
Ethyl 10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 5231905
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-[(1R)-2-ethoxy-1-hydroxy-2-oxoethyl]-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 10918079
ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 11048708
ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 101161232
dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101242586

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,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[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,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 159246990) is (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.
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,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[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,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[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]2O[C@H]3[C@H](OC(=O)[C@@H]3O)[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,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is KUUNTTRQRJTHIA-APCUDKBVSA-N. The full InChI is InChI=1S/C18H26O5S.C9H12O6/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;1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;3-6,8,10H,1-2H3/t13-,14+,16-,17+,18-;3-,4-,5+,6-,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,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[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,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 570.66 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 159246990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).