2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde

C31H34O6S — CID 25197744

IUPAC2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
SMILESCc1ccc([S@@](=O)/C=C/O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2CC=O)cc1
InChIInChI=1S/C31H34O6S/c1-24-12-14-27(15-13-24)38(33)19-18-35-29-20-30(36-22-26-10-6-3-7-11-26)31(37-28(29)16-17-32)23-34-21-25-8-4-2-5-9-25/h2-15,17-19,28-31H,16,20-23H2,1H3/b19-18+/t28-,29+,30-,31+,38-/m0/s1
InChIKeyDKWGULNHDVIMPM-ILZLVLAESA-N
MW534.67 g/mol
LogP5.51
Rot. Bonds13

About 2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde

2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde (PubChem CID 25197744) has the molecular formula C31H34O6S and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
PubChem CID25197744
Molecular FormulaC31H34O6S
Molecular Weight534.67 g/mol
Exact Mass534.21
IUPAC Name2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
SMILESCc1ccc([S@@](=O)/C=C/O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2CC=O)cc1
InChIInChI=1S/C31H34O6S/c1-24-12-14-27(15-13-24)38(33)19-18-35-29-20-30(36-22-26-10-6-3-7-11-26)31(37-28(29)16-17-32)23-34-21-25-8-4-2-5-9-25/h2-15,17-19,28-31H,16,20-23H2,1H3/b19-18+/t28-,29+,30-,31+,38-/m0/s1
InChIKeyDKWGULNHDVIMPM-ILZLVLAESA-N
XLogP5.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde with MolForge

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Related Compounds

4-Methylphenyl 6-O-acetyl-3,4-di-O-benzyl-2-O-levulinyl-1-thio-beta-D-glucopyranoside
CID 52918428
2-[(2R,4aR,6S,7R,8aS)-7-[(E)-2-(benzenesulfonyl)ethenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
CID 102148615
2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 100990503
[(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 51349618
methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 58676485
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
[(2R,3R,4S,5S,6R)-6-(benzenesulfinyl)-5-phenylmethoxy-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate
CID 141881557
methyl 2-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 10054916
S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate
CID 11214771
[(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 11273721
[(2R,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
CID 11284315
[(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
CID 11410297

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde (CID 25197744) is 2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde is Cc1ccc([S@@](=O)/C=C/O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2CC=O)cc1.
What is the InChIKey of 2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde?
The InChIKey is DKWGULNHDVIMPM-ILZLVLAESA-N. The full InChI is InChI=1S/C31H34O6S/c1-24-12-14-27(15-13-24)38(33)19-18-35-29-20-30(36-22-26-10-6-3-7-11-26)31(37-28(29)16-17-32)23-34-21-25-8-4-2-5-9-25/h2-15,17-19,28-31H,16,20-23H2,1H3/b19-18+/t28-,29+,30-,31+,38-/m0/s1.
What are the key properties of 2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde?
2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde has a molecular weight of 534.67 g/mol, XLogP of 5.51, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5S,6R)-3-[(E)-2-[(S)-(4-methylphenyl)sulfinyl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde is sourced from PubChem (CID 25197744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).