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

C18H26O5S — CID 58077654

IUPAC(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](C)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O5S/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/h3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3/t13-,14+,16?,17+,18-/m1/s1
InChIKeyUIDAYABWAYGENF-WCGWPRRASA-N
MW354.47 g/mol
LogP1.80
Rot. Bonds8

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

(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (PubChem CID 58077654) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
PubChem CID58077654
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](C)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O5S/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/h3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3/t13-,14+,16?,17+,18-/m1/s1
InChIKeyUIDAYABWAYGENF-WCGWPRRASA-N
XLogP1.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (CID 58077654) is (2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-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](C)C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The InChIKey is UIDAYABWAYGENF-WCGWPRRASA-N. The full InChI is InChI=1S/C18H26O5S/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/h3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3/t13-,14+,16?,17+,18-/m1/s1.
What are the key properties of (2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol has a molecular weight of 354.47 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 58077654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).