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

C20H28O7S — CID 130354928

IUPAC2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde
SMILESCOC1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1CC1COC(C)(C)O1
InChIInChI=1S/C20H28O7S/c1-20(2)25-12-14(27-20)11-18-19(24-3)16(17(26-18)9-10-21)13-28(22,23)15-7-5-4-6-8-15/h4-8,10,14,16-19H,9,11-13H2,1-3H3/t14?,16-,17-,18+,19?/m0/s1
InChIKeyMEYGPVWNDAFEBJ-HDDGZJMUSA-N
MW412.50 g/mol
LogP1.99
Rot. Bonds8

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

2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde (PubChem CID 130354928) has the molecular formula C20H28O7S and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde
PubChem CID130354928
Molecular FormulaC20H28O7S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Name2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde
SMILESCOC1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1CC1COC(C)(C)O1
InChIInChI=1S/C20H28O7S/c1-20(2)25-12-14(27-20)11-18-19(24-3)16(17(26-18)9-10-21)13-28(22,23)15-7-5-4-6-8-15/h4-8,10,14,16-19H,9,11-13H2,1-3H3/t14?,16-,17-,18+,19?/m0/s1
InChIKeyMEYGPVWNDAFEBJ-HDDGZJMUSA-N
XLogP1.99
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.99
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,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde (CID 130354928) is 2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde is COC1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1CC1COC(C)(C)O1.
What is the InChIKey of 2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde?
The InChIKey is MEYGPVWNDAFEBJ-HDDGZJMUSA-N. The full InChI is InChI=1S/C20H28O7S/c1-20(2)25-12-14(27-20)11-18-19(24-3)16(17(26-18)9-10-21)13-28(22,23)15-7-5-4-6-8-15/h4-8,10,14,16-19H,9,11-13H2,1-3H3/t14?,16-,17-,18+,19?/m0/s1.
What are the key properties of 2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde?
2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde has a molecular weight of 412.50 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde is sourced from PubChem (CID 130354928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).