(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

C18H26O6S — CID 58991023

IUPAC(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O6S/c1-3-7-16-15(12-25(21,22)14-8-5-4-6-9-14)18(23-2)17(24-16)10-13(20)11-19/h3-6,8-9,13,15-20H,1,7,10-12H2,2H3/t13-,15-,16-,17+,18+/m0/s1
InChIKeyADBUFXNTEXOBOL-OGCZYDBJSA-N
MW370.47 g/mol
LogP1.18
Rot. Bonds9

About (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (PubChem CID 58991023) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
PubChem CID58991023
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O6S/c1-3-7-16-15(12-25(21,22)14-8-5-4-6-9-14)18(23-2)17(24-16)10-13(20)11-19/h3-6,8-9,13,15-20H,1,7,10-12H2,2H3/t13-,15-,16-,17+,18+/m0/s1
InChIKeyADBUFXNTEXOBOL-OGCZYDBJSA-N
XLogP1.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (CID 58991023) is (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is C=CC[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)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The InChIKey is ADBUFXNTEXOBOL-OGCZYDBJSA-N. The full InChI is InChI=1S/C18H26O6S/c1-3-7-16-15(12-25(21,22)14-8-5-4-6-9-14)18(23-2)17(24-16)10-13(20)11-19/h3-6,8-9,13,15-20H,1,7,10-12H2,2H3/t13-,15-,16-,17+,18+/m0/s1.
What are the key properties of (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol has a molecular weight of 370.47 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 58991023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).