[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate

C27H36O14S — CID 53304253

IUPAC[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCc3ccccc3)O[C@H](CO)[C@H]2O)[C@H](OC(C)=O)[C@@H](SC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H36O14S/c1-13(29)35-12-19-22(37-14(2)30)25(42-16(4)32)24(38-15(3)31)27(40-19)41-23-20(33)18(10-28)39-26(21(23)34)36-11-17-8-6-5-7-9-17/h5-9,18-28,33-34H,10-12H2,1-4H3/t18-,19-,20-,21-,22-,23+,24-,25+,26-,27+/m1/s1
InChIKeyBJCIGIASBYOYBD-LLBFFYKQSA-N
MW616.64 g/mol
LogP-0.17
Rot. Bonds11

About [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 53304253) has the molecular formula C27H36O14S and a molecular weight of 616.64 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
PubChem CID53304253
Molecular FormulaC27H36O14S
Molecular Weight616.64 g/mol
Exact Mass616.18
IUPAC Name[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCc3ccccc3)O[C@H](CO)[C@H]2O)[C@H](OC(C)=O)[C@@H](SC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H36O14S/c1-13(29)35-12-19-22(37-14(2)30)25(42-16(4)32)24(38-15(3)31)27(40-19)41-23-20(33)18(10-28)39-26(21(23)34)36-11-17-8-6-5-7-9-17/h5-9,18-28,33-34H,10-12H2,1-4H3/t18-,19-,20-,21-,22-,23+,24-,25+,26-,27+/m1/s1
InChIKeyBJCIGIASBYOYBD-LLBFFYKQSA-N
XLogP-0.17
TPSA193.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 56635056
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 100933609
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
[5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate
CID 162251399
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 53304253) is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCc3ccccc3)O[C@H](CO)[C@H]2O)[C@H](OC(C)=O)[C@@H](SC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is BJCIGIASBYOYBD-LLBFFYKQSA-N. The full InChI is InChI=1S/C27H36O14S/c1-13(29)35-12-19-22(37-14(2)30)25(42-16(4)32)24(38-15(3)31)27(40-19)41-23-20(33)18(10-28)39-26(21(23)34)36-11-17-8-6-5-7-9-17/h5-9,18-28,33-34H,10-12H2,1-4H3/t18-,19-,20-,21-,22-,23+,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 616.64 g/mol, XLogP of -0.17, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 53304253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).