[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate

C28H36O15S — CID 45100520

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H36O15S/c1-13(30)36-12-20-22(43-27-25(39-16(4)33)23(37-14(2)31)21(35)19(11-29)41-27)24(38-15(3)32)26(40-17(5)34)28(42-20)44-18-9-7-6-8-10-18/h6-10,19-29,35H,11-12H2,1-5H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyPOLNXKJIRPICBL-JRFIZLOQSA-N
MW644.65 g/mol
LogP0.26
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 45100520) has the molecular formula C28H36O15S and a molecular weight of 644.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID45100520
Molecular FormulaC28H36O15S
Molecular Weight644.65 g/mol
Exact Mass644.18
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H36O15S/c1-13(30)36-12-20-22(43-27-25(39-16(4)33)23(37-14(2)31)21(35)19(11-29)41-27)24(38-15(3)32)26(40-17(5)34)28(42-20)44-18-9-7-6-8-10-18/h6-10,19-29,35H,11-12H2,1-5H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyPOLNXKJIRPICBL-JRFIZLOQSA-N
XLogP0.26
TPSA199.65 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
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Npc265687
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[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-bromophenyl)sulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
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CID 127028585
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CID 10950254
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CID 135034424
(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol
CID 138966336
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 45100520) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is POLNXKJIRPICBL-JRFIZLOQSA-N. The full InChI is InChI=1S/C28H36O15S/c1-13(30)36-12-20-22(43-27-25(39-16(4)33)23(37-14(2)31)21(35)19(11-29)41-27)24(38-15(3)32)26(40-17(5)34)28(42-20)44-18-9-7-6-8-10-18/h6-10,19-29,35H,11-12H2,1-5H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 644.65 g/mol, XLogP of 0.26, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 45100520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).