2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde

C19H28O4S — CID 58370637

IUPAC2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde
SMILESCC[C@@H](C)C[C@H]1O[C@@H](CC=O)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C19H28O4S/c1-4-14(2)12-19-15(3)17(18(23-19)10-11-20)13-24(21,22)16-8-6-5-7-9-16/h5-9,11,14-15,17-19H,4,10,12-13H2,1-3H3/t14-,15-,17-,18+,19-/m1/s1
InChIKeyYGQASPXJCGJYLQ-SIZVQLJJSA-N
MW352.50 g/mol
LogP3.51
Rot. Bonds8

About 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde

2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde (PubChem CID 58370637) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde
PubChem CID58370637
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde
SMILESCC[C@@H](C)C[C@H]1O[C@@H](CC=O)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C19H28O4S/c1-4-14(2)12-19-15(3)17(18(23-19)10-11-20)13-24(21,22)16-8-6-5-7-9-16/h5-9,11,14-15,17-19H,4,10,12-13H2,1-3H3/t14-,15-,17-,18+,19-/m1/s1
InChIKeyYGQASPXJCGJYLQ-SIZVQLJJSA-N
XLogP3.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde (CID 58370637) is 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde is CC[C@@H](C)C[C@H]1O[C@@H](CC=O)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde?
The InChIKey is YGQASPXJCGJYLQ-SIZVQLJJSA-N. The full InChI is InChI=1S/C19H28O4S/c1-4-14(2)12-19-15(3)17(18(23-19)10-11-20)13-24(21,22)16-8-6-5-7-9-16/h5-9,11,14-15,17-19H,4,10,12-13H2,1-3H3/t14-,15-,17-,18+,19-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde?
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde has a molecular weight of 352.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde is sourced from PubChem (CID 58370637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).