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

C25H28O8S — CID 23240952

IUPAC[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](COCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C25H28O8S/c1-16(26)30-22-21(15-29-14-19-10-6-4-7-11-19)33-25(34-20-12-8-5-9-13-20)24(32-18(3)28)23(22)31-17(2)27/h4-13,21-25H,14-15H2,1-3H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyCHXRTDPWHZFMIJ-ZLOLNMDISA-N
MW488.56 g/mol
LogP3.52
Rot. Bonds9

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

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 23240952) has the molecular formula C25H28O8S and a molecular weight of 488.56 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID23240952
Molecular FormulaC25H28O8S
Molecular Weight488.56 g/mol
Exact Mass488.15
IUPAC Name[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](COCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C25H28O8S/c1-16(26)30-22-21(15-29-14-19-10-6-4-7-11-19)33-25(34-20-12-8-5-9-13-20)24(32-18(3)28)23(22)31-17(2)27/h4-13,21-25H,14-15H2,1-3H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyCHXRTDPWHZFMIJ-ZLOLNMDISA-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,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(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
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132537489
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
[(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
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 71623154
[(2R,3R,4S,5R,6R)-6-(4-chlorophenyl)sulfanyl-5-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102376130
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-bromo-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10983380
methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid
CID 102156788

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate (CID 23240952) is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](COCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is CHXRTDPWHZFMIJ-ZLOLNMDISA-N. The full InChI is InChI=1S/C25H28O8S/c1-16(26)30-22-21(15-29-14-19-10-6-4-7-11-19)33-25(34-20-12-8-5-9-13-20)24(32-18(3)28)23(22)31-17(2)27/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,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] 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,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 23240952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).