2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde

C36H38O6S — CID 101352639

IUPAC2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde
SMILESCOc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2CC=O)cc1
InChIInChI=1S/C36H38O6S/c1-38-30-17-19-31(20-18-30)43-36-32(21-22-37)34(40-24-28-13-7-3-8-14-28)35(41-25-29-15-9-4-10-16-29)33(42-36)26-39-23-27-11-5-2-6-12-27/h2-20,22,32-36H,21,23-26H2,1H3/t32-,33-,34-,35-,36+/m1/s1
InChIKeyQWEVKWFSXRZYBS-HFDGEQGOSA-N
MW598.76 g/mol
LogP7.11
Rot. Bonds15

About 2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde

2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde (PubChem CID 101352639) has the molecular formula C36H38O6S and a molecular weight of 598.76 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde
PubChem CID101352639
Molecular FormulaC36H38O6S
Molecular Weight598.76 g/mol
Exact Mass598.24
IUPAC Name2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde
SMILESCOc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2CC=O)cc1
InChIInChI=1S/C36H38O6S/c1-38-30-17-19-31(20-18-30)43-36-32(21-22-37)34(40-24-28-13-7-3-8-14-28)35(41-25-29-15-9-4-10-16-29)33(42-36)26-39-23-27-11-5-2-6-12-27/h2-20,22,32-36H,21,23-26H2,1H3/t32-,33-,34-,35-,36+/m1/s1
InChIKeyQWEVKWFSXRZYBS-HFDGEQGOSA-N
XLogP7.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one
CID 101352641
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
CID 164890481
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde (CID 101352639) is 2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde is COc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2CC=O)cc1.
What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde?
The InChIKey is QWEVKWFSXRZYBS-HFDGEQGOSA-N. The full InChI is InChI=1S/C36H38O6S/c1-38-30-17-19-31(20-18-30)43-36-32(21-22-37)34(40-24-28-13-7-3-8-14-28)35(41-25-29-15-9-4-10-16-29)33(42-36)26-39-23-27-11-5-2-6-12-27/h2-20,22,32-36H,21,23-26H2,1H3/t32-,33-,34-,35-,36+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde?
2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde has a molecular weight of 598.76 g/mol, XLogP of 7.11, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde is sourced from PubChem (CID 101352639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).