(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol

C26H40O8S — CID 122546480

IUPAC(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
SMILESC=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H40O8S/c1-17-12-20(8-7-11-27)33-23(18(17)2)14-24-22(16-35(30,31)21-9-5-4-6-10-21)26(32-3)25(34-24)13-19(29)15-28/h4-6,9-10,17,19-20,22-29H,2,7-8,11-16H2,1,3H3/t17-,19+,20+,22+,23-,24+,25-,26-/m1/s1
InChIKeyMEVKKHRPINYFSE-QYBHNRALSA-N
MW512.67 g/mol
LogP2.11
Rot. Bonds12

About (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol

(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol (PubChem CID 122546480) has the molecular formula C26H40O8S and a molecular weight of 512.67 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
PubChem CID122546480
Molecular FormulaC26H40O8S
Molecular Weight512.67 g/mol
Exact Mass512.24
IUPAC Name(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
SMILESC=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H40O8S/c1-17-12-20(8-7-11-27)33-23(18(17)2)14-24-22(16-35(30,31)21-9-5-4-6-10-21)26(32-3)25(34-24)13-19(29)15-28/h4-6,9-10,17,19-20,22-29H,2,7-8,11-16H2,1,3H3/t17-,19+,20+,22+,23-,24+,25-,26-/m1/s1
InChIKeyMEVKKHRPINYFSE-QYBHNRALSA-N
XLogP2.11
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol (CID 122546480) is (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol is C=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol?
The InChIKey is MEVKKHRPINYFSE-QYBHNRALSA-N. The full InChI is InChI=1S/C26H40O8S/c1-17-12-20(8-7-11-27)33-23(18(17)2)14-24-22(16-35(30,31)21-9-5-4-6-10-21)26(32-3)25(34-24)13-19(29)15-28/h4-6,9-10,17,19-20,22-29H,2,7-8,11-16H2,1,3H3/t17-,19+,20+,22+,23-,24+,25-,26-/m1/s1.
What are the key properties of (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol?
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol has a molecular weight of 512.67 g/mol, XLogP of 2.11, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 122546480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).