[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate

C28H28O6S — CID 71613613

IUPAC[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1C=O
InChIInChI=1S/C28H28O6S/c1-20(30)33-25-24(17-29)34-28(35-23-15-9-4-10-16-23)27(32-19-22-13-7-3-8-14-22)26(25)31-18-21-11-5-2-6-12-21/h2-17,24-28H,18-19H2,1H3/t24-,25-,26+,27+,28-/m1/s1
InChIKeyGYIWKVGAQVYKSX-URYJJRPLSA-N
MW492.59 g/mol
LogP4.80
Rot. Bonds10

About [(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate

[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 71613613) has the molecular formula C28H28O6S and a molecular weight of 492.59 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID71613613
Molecular FormulaC28H28O6S
Molecular Weight492.59 g/mol
Exact Mass492.16
IUPAC Name[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1C=O
InChIInChI=1S/C28H28O6S/c1-20(30)33-25-24(17-29)34-28(35-23-15-9-4-10-16-23)27(32-19-22-13-7-3-8-14-22)26(25)31-18-21-11-5-2-6-12-21/h2-17,24-28H,18-19H2,1H3/t24-,25-,26+,27+,28-/m1/s1
InChIKeyGYIWKVGAQVYKSX-URYJJRPLSA-N
XLogP4.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.80
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

[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate
CID 11570600
[(2S,4S,5R)-2-[[(3R,4S,6R)-4-[(2R,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91181006
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 73293695
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-acetyloxy-6-[[(2R,3R,4S,5S,6R)-5-acetyloxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 102225729

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate (CID 71613613) is [(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1C=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is GYIWKVGAQVYKSX-URYJJRPLSA-N. The full InChI is InChI=1S/C28H28O6S/c1-20(30)33-25-24(17-29)34-28(35-23-15-9-4-10-16-23)27(32-19-22-13-7-3-8-14-22)26(25)31-18-21-11-5-2-6-12-21/h2-17,24-28H,18-19H2,1H3/t24-,25-,26+,27+,28-/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 492.59 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 71613613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).