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

C18H24O6S — CID 146294530

IUPAC(2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde
SMILESCC1(C)OCC(C[C@@H]2CC(CS(=O)(=O)c3ccccc3)[C@H](C=O)O2)O1
InChIInChI=1S/C18H24O6S/c1-18(2)22-11-15(24-18)9-14-8-13(17(10-19)23-14)12-25(20,21)16-6-4-3-5-7-16/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3/t13?,14-,15?,17-/m0/s1
InChIKeyWJGNDACOVWRBGR-INTUILBWSA-N
MW368.45 g/mol
LogP1.97
Rot. Bonds6

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

(2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde (PubChem CID 146294530) has the molecular formula C18H24O6S and a molecular weight of 368.45 g/mol. Its IUPAC name is (2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde
PubChem CID146294530
Molecular FormulaC18H24O6S
Molecular Weight368.45 g/mol
Exact Mass368.13
IUPAC Name(2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde
SMILESCC1(C)OCC(C[C@@H]2CC(CS(=O)(=O)c3ccccc3)[C@H](C=O)O2)O1
InChIInChI=1S/C18H24O6S/c1-18(2)22-11-15(24-18)9-14-8-13(17(10-19)23-14)12-25(20,21)16-6-4-3-5-7-16/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3/t13?,14-,15?,17-/m0/s1
InChIKeyWJGNDACOVWRBGR-INTUILBWSA-N
XLogP1.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.97
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 (2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde?
The IUPAC name of (2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde (CID 146294530) is (2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde.
What is the SMILES notation for (2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde?
The canonical SMILES for (2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde is CC1(C)OCC(C[C@@H]2CC(CS(=O)(=O)c3ccccc3)[C@H](C=O)O2)O1.
What is the InChIKey of (2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde?
The InChIKey is WJGNDACOVWRBGR-INTUILBWSA-N. The full InChI is InChI=1S/C18H24O6S/c1-18(2)22-11-15(24-18)9-14-8-13(17(10-19)23-14)12-25(20,21)16-6-4-3-5-7-16/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3/t13?,14-,15?,17-/m0/s1.
What are the key properties of (2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde?
(2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde has a molecular weight of 368.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolane-2-carbaldehyde is sourced from PubChem (CID 146294530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).