(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane

C21H34O4S — CID 122545221

IUPAC(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane
SMILESCC[C@@H](C)C[C@H]1O[C@@H](CC(C)OC)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C21H34O4S/c1-6-15(2)12-20-17(4)19(21(25-20)13-16(3)24-5)14-26(22,23)18-10-8-7-9-11-18/h7-11,15-17,19-21H,6,12-14H2,1-5H3/t15-,16?,17-,19-,20-,21+/m1/s1
InChIKeyWWTGHBIFYDTRAA-YIBDPBPBSA-N
MW382.57 g/mol
LogP4.34
Rot. Bonds9

About (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane

(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane (PubChem CID 122545221) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane.

Molecular Properties

Compound Name(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane
PubChem CID122545221
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane
SMILESCC[C@@H](C)C[C@H]1O[C@@H](CC(C)OC)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C21H34O4S/c1-6-15(2)12-20-17(4)19(21(25-20)13-16(3)24-5)14-26(22,23)18-10-8-7-9-11-18/h7-11,15-17,19-21H,6,12-14H2,1-5H3/t15-,16?,17-,19-,20-,21+/m1/s1
InChIKeyWWTGHBIFYDTRAA-YIBDPBPBSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane?
The IUPAC name of (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane (CID 122545221) is (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane.
What is the SMILES notation for (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane?
The canonical SMILES for (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane is CC[C@@H](C)C[C@H]1O[C@@H](CC(C)OC)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane?
The InChIKey is WWTGHBIFYDTRAA-YIBDPBPBSA-N. The full InChI is InChI=1S/C21H34O4S/c1-6-15(2)12-20-17(4)19(21(25-20)13-16(3)24-5)14-26(22,23)18-10-8-7-9-11-18/h7-11,15-17,19-21H,6,12-14H2,1-5H3/t15-,16?,17-,19-,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane?
(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane has a molecular weight of 382.57 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-(2-methoxypropyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolane is sourced from PubChem (CID 122545221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).