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

C18H24O7S — CID 167099152

IUPAC2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde
SMILESCO[C@@H]1C(S(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C18H24O7S/c1-18(2)23-11-14(25-18)15-16(22-3)17(13(24-15)9-10-19)26(20,21)12-7-5-4-6-8-12/h4-8,10,13-17H,9,11H2,1-3H3/t13-,14?,15+,16-,17?/m0/s1
InChIKeyVTWJGKHECUMAGT-JPLDOALUSA-N
MW384.45 g/mol
LogP1.35
Rot. Bonds6

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

2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde (PubChem CID 167099152) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde
PubChem CID167099152
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Name2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde
SMILESCO[C@@H]1C(S(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C18H24O7S/c1-18(2)23-11-14(25-18)15-16(22-3)17(13(24-15)9-10-19)26(20,21)12-7-5-4-6-8-12/h4-8,10,13-17H,9,11H2,1-3H3/t13-,14?,15+,16-,17?/m0/s1
InChIKeyVTWJGKHECUMAGT-JPLDOALUSA-N
XLogP1.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde (CID 167099152) is 2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde is CO[C@@H]1C(S(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C1COC(C)(C)O1.
What is the InChIKey of 2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde?
The InChIKey is VTWJGKHECUMAGT-JPLDOALUSA-N. The full InChI is InChI=1S/C18H24O7S/c1-18(2)23-11-14(25-18)15-16(22-3)17(13(24-15)9-10-19)26(20,21)12-7-5-4-6-8-12/h4-8,10,13-17H,9,11H2,1-3H3/t13-,14?,15+,16-,17?/m0/s1.
What are the key properties of 2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde?
2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde has a molecular weight of 384.45 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde is sourced from PubChem (CID 167099152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).