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

C25H28O8S — CID 101117613

IUPAC[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H28O8S/c1-16(26)29-15-21-22(31-17(2)27)23(30-14-19-10-6-4-7-11-19)24(32-18(3)28)25(33-21)34-20-12-8-5-9-13-20/h4-13,21-25H,14-15H2,1-3H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyDOMAZPUOBHMKAR-MQZWXTIWSA-N
MW488.56 g/mol
LogP3.52
Rot. Bonds9

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

[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 101117613) has the molecular formula C25H28O8S and a molecular weight of 488.56 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID101117613
Molecular FormulaC25H28O8S
Molecular Weight488.56 g/mol
Exact Mass488.15
IUPAC Name[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H28O8S/c1-16(26)29-15-21-22(31-17(2)27)23(30-14-19-10-6-4-7-11-19)24(32-18(3)28)25(33-21)34-20-12-8-5-9-13-20/h4-13,21-25H,14-15H2,1-3H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyDOMAZPUOBHMKAR-MQZWXTIWSA-N
XLogP3.52
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 102583114
[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 25194068
[(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 10507922

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 101117613) is [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is DOMAZPUOBHMKAR-MQZWXTIWSA-N. The full InChI is InChI=1S/C25H28O8S/c1-16(26)29-15-21-22(31-17(2)27)23(30-14-19-10-6-4-7-11-19)24(32-18(3)28)25(33-21)34-20-12-8-5-9-13-20/h4-13,21-25H,14-15H2,1-3H3/t21-,22+,23+,24-,25+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 488.56 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 101117613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).