benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate

C25H26O9S — CID 10481162

IUPACbenzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](C(=O)OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H26O9S/c1-15(26)31-20-21(32-16(2)27)23(33-17(3)28)25(35-19-12-8-5-9-13-19)34-22(20)24(29)30-14-18-10-6-4-7-11-18/h4-13,20-23,25H,14H2,1-3H3/t20-,21-,22-,23-,25+/m0/s1
InChIKeyCZXXLIMNDMPICB-IJELJUKBSA-N
MW502.54 g/mol
LogP3.04
Rot. Bonds8

About benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate

benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 10481162) has the molecular formula C25H26O9S and a molecular weight of 502.54 g/mol. Its IUPAC name is benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate
PubChem CID10481162
Molecular FormulaC25H26O9S
Molecular Weight502.54 g/mol
Exact Mass502.13
IUPAC Namebenzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](C(=O)OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H26O9S/c1-15(26)31-20-21(32-16(2)27)23(33-17(3)28)25(35-19-12-8-5-9-13-19)34-22(20)24(29)30-14-18-10-6-4-7-11-18/h4-13,20-23,25H,14H2,1-3H3/t20-,21-,22-,23-,25+/m0/s1
InChIKeyCZXXLIMNDMPICB-IJELJUKBSA-N
XLogP3.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134148701
(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-thiopyran-2-one
CID 14803020
[5-Acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 53668643
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246
methyl 2-[(2S,4S,5R,6R)-6-formyl-4,5-bis(phenylmethoxy)oxan-2-yl]acetate
CID 10572937
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate
CID 11169676
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 11239018
[(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11248859
(2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-4-(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-3,5-diyl diacetate
CID 11294737
methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 13325709
[(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate
CID 14520416
[(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 15929772

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate (CID 10481162) is benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](C(=O)OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is CZXXLIMNDMPICB-IJELJUKBSA-N. The full InChI is InChI=1S/C25H26O9S/c1-15(26)31-20-21(32-16(2)27)23(33-17(3)28)25(35-19-12-8-5-9-13-19)34-22(20)24(29)30-14-18-10-6-4-7-11-18/h4-13,20-23,25H,14H2,1-3H3/t20-,21-,22-,23-,25+/m0/s1.
What are the key properties of benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate?
benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 502.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 10481162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).