(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride

C37H56O9S2 — CID 158678936

IUPAC(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.[H][2H]
InChIInChI=1S/C19H28O4S.C18H26O5S.H2/c1-4-9-18-17(14(3)19(23-18)12-15(20)5-2)13-24(21,22)16-10-7-6-8-11-16;1-3-7-17-16(13(2)18(23-17)10-14(20)11-19)12-24(21,22)15-8-5-4-6-9-15;/h4,6-8,10-11,14-15,17-20H,1,5,9,12-13H2,2-3H3;3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;1H/t14-,15-,17-,18+,19-;13-,14+,16-,17+,18-;/m11./s1/i;;1+1
InChIKeyIEWIFKHRFMZYLD-SIUNEUKKSA-N
MW709.99 g/mol
LogP5.26
Rot. Bonds16

About (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride

(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride (PubChem CID 158678936) has the molecular formula C37H56O9S2 and a molecular weight of 709.99 g/mol. Its IUPAC name is (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride.

Molecular Properties

Compound Name(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride
PubChem CID158678936
Molecular FormulaC37H56O9S2
Molecular Weight709.99 g/mol
Exact Mass709.34
IUPAC Name(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.[H][2H]
InChIInChI=1S/C19H28O4S.C18H26O5S.H2/c1-4-9-18-17(14(3)19(23-18)12-15(20)5-2)13-24(21,22)16-10-7-6-8-11-16;1-3-7-17-16(13(2)18(23-17)10-14(20)11-19)12-24(21,22)15-8-5-4-6-9-15;/h4,6-8,10-11,14-15,17-20H,1,5,9,12-13H2,2-3H3;3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;1H/t14-,15-,17-,18+,19-;13-,14+,16-,17+,18-;/m11./s1/i;;1+1
InChIKeyIEWIFKHRFMZYLD-SIUNEUKKSA-N
XLogP5.26
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.99
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride with MolForge

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Related Compounds

(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 58077654
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane
CID 122545236
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 161407322
(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol
CID 122545177
3-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
CID 161020325
(3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol
CID 146291504
(4R,6S)-2-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxane
CID 118180393
3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol
CID 155032562
(2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 122545176
3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate
CID 118056812
(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
CID 58370605
(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium
CID 158730822

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride?
The IUPAC name of (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride (CID 158678936) is (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride.
What is the SMILES notation for (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride?
The canonical SMILES for (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride is C=CC[C@@H]1O[C@H](C[C@H](O)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.[H][2H].
What is the InChIKey of (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride?
The InChIKey is IEWIFKHRFMZYLD-SIUNEUKKSA-N. The full InChI is InChI=1S/C19H28O4S.C18H26O5S.H2/c1-4-9-18-17(14(3)19(23-18)12-15(20)5-2)13-24(21,22)16-10-7-6-8-11-16;1-3-7-17-16(13(2)18(23-17)10-14(20)11-19)12-24(21,22)15-8-5-4-6-9-15;/h4,6-8,10-11,14-15,17-20H,1,5,9,12-13H2,2-3H3;3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;1H/t14-,15-,17-,18+,19-;13-,14+,16-,17+,18-;/m11./s1/i;;1+1.
What are the key properties of (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride?
(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride has a molecular weight of 709.99 g/mol, XLogP of 5.26, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride is sourced from PubChem (CID 158678936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).