2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde

C19H28O5S — CID 58077787

IUPAC2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde
SMILESCC[C@@H](C)C[C@H]1O[C@@H](CC=O)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1OC
InChIInChI=1S/C19H28O5S/c1-4-14(2)12-18-19(23-3)16(17(24-18)10-11-20)13-25(21,22)15-8-6-5-7-9-15/h5-9,11,14,16-19H,4,10,12-13H2,1-3H3/t14-,16+,17+,18-,19-/m1/s1
InChIKeyLASJKDMGBNPNRM-QFACEVIFSA-N
MW368.50 g/mol
LogP2.88
Rot. Bonds9

About 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde

2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde (PubChem CID 58077787) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde
PubChem CID58077787
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Name2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde
SMILESCC[C@@H](C)C[C@H]1O[C@@H](CC=O)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1OC
InChIInChI=1S/C19H28O5S/c1-4-14(2)12-18-19(23-3)16(17(24-18)10-11-20)13-25(21,22)15-8-6-5-7-9-15/h5-9,11,14,16-19H,4,10,12-13H2,1-3H3/t14-,16+,17+,18-,19-/m1/s1
InChIKeyLASJKDMGBNPNRM-QFACEVIFSA-N
XLogP2.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde (CID 58077787) is 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde is CC[C@@H](C)C[C@H]1O[C@@H](CC=O)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1OC.
What is the InChIKey of 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde?
The InChIKey is LASJKDMGBNPNRM-QFACEVIFSA-N. The full InChI is InChI=1S/C19H28O5S/c1-4-14(2)12-18-19(23-3)16(17(24-18)10-11-20)13-25(21,22)15-8-6-5-7-9-15/h5-9,11,14,16-19H,4,10,12-13H2,1-3H3/t14-,16+,17+,18-,19-/m1/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde?
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde has a molecular weight of 368.50 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde is sourced from PubChem (CID 58077787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).