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

C19H26O6S — CID 146294529

IUPAC2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde
SMILESCC1(C)OCC(C[C@@H]2CC(CS(=O)(=O)c3ccccc3)[C@H](CC=O)O2)O1
InChIInChI=1S/C19H26O6S/c1-19(2)23-12-16(25-19)11-15-10-14(18(24-15)8-9-20)13-26(21,22)17-6-4-3-5-7-17/h3-7,9,14-16,18H,8,10-13H2,1-2H3/t14?,15-,16?,18-/m0/s1
InChIKeyMTFTWUYMWXBSAR-OQGULXLBSA-N
MW382.48 g/mol
LogP2.36
Rot. Bonds7

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

2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde (PubChem CID 146294529) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde
PubChem CID146294529
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Name2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde
SMILESCC1(C)OCC(C[C@@H]2CC(CS(=O)(=O)c3ccccc3)[C@H](CC=O)O2)O1
InChIInChI=1S/C19H26O6S/c1-19(2)23-12-16(25-19)11-15-10-14(18(24-15)8-9-20)13-26(21,22)17-6-4-3-5-7-17/h3-7,9,14-16,18H,8,10-13H2,1-2H3/t14?,15-,16?,18-/m0/s1
InChIKeyMTFTWUYMWXBSAR-OQGULXLBSA-N
XLogP2.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde (CID 146294529) is 2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde is CC1(C)OCC(C[C@@H]2CC(CS(=O)(=O)c3ccccc3)[C@H](CC=O)O2)O1.
What is the InChIKey of 2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde?
The InChIKey is MTFTWUYMWXBSAR-OQGULXLBSA-N. The full InChI is InChI=1S/C19H26O6S/c1-19(2)23-12-16(25-19)11-15-10-14(18(24-15)8-9-20)13-26(21,22)17-6-4-3-5-7-17/h3-7,9,14-16,18H,8,10-13H2,1-2H3/t14?,15-,16?,18-/m0/s1.
What are the key properties of 2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde?
2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde has a molecular weight of 382.48 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde is sourced from PubChem (CID 146294529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).