2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde

C19H26O7S — CID 167099081

IUPAC2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde
SMILESCO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C19H26O7S/c1-19(2)24-11-16(26-19)18-17(23-3)14(15(25-18)9-10-20)12-27(21,22)13-7-5-4-6-8-13/h4-8,10,14-18H,9,11-12H2,1-3H3/t14-,15-,16?,17+,18+/m0/s1
InChIKeyGBXVWMCKAATEOM-GKSHWJIMSA-N
MW398.48 g/mol
LogP1.60
Rot. Bonds7

About 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde

2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde (PubChem CID 167099081) has the molecular formula C19H26O7S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde
PubChem CID167099081
Molecular FormulaC19H26O7S
Molecular Weight398.48 g/mol
Exact Mass398.14
IUPAC Name2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde
SMILESCO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C19H26O7S/c1-19(2)24-11-16(26-19)18-17(23-3)14(15(25-18)9-10-20)12-27(21,22)13-7-5-4-6-8-13/h4-8,10,14-18H,9,11-12H2,1-3H3/t14-,15-,16?,17+,18+/m0/s1
InChIKeyGBXVWMCKAATEOM-GKSHWJIMSA-N
XLogP1.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde (CID 167099081) is 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde is CO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C1COC(C)(C)O1.
What is the InChIKey of 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde?
The InChIKey is GBXVWMCKAATEOM-GKSHWJIMSA-N. The full InChI is InChI=1S/C19H26O7S/c1-19(2)24-11-16(26-19)18-17(23-3)14(15(25-18)9-10-20)12-27(21,22)13-7-5-4-6-8-13/h4-8,10,14-18H,9,11-12H2,1-3H3/t14-,15-,16?,17+,18+/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde?
2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde has a molecular weight of 398.48 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde is sourced from PubChem (CID 167099081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).