[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate

C35H44O13S — CID 14131772

IUPAC[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H44O13S/c1-20-28(41-17-25-13-9-7-10-14-25)30(42-18-26-15-11-8-12-16-26)33(35(43-20)49-6)48-34-32(46-24(5)39)31(45-23(4)38)29(44-22(3)37)27(47-34)19-40-21(2)36/h7-16,20,27-35H,17-19H2,1-6H3/t20-,27-,28-,29-,30+,31+,32+,33+,34-,35-/m0/s1
InChIKeyZBZYODJCYFCVIZ-LSENIDBSSA-N
MW704.79 g/mol
LogP3.73
Rot. Bonds14

About [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 14131772) has the molecular formula C35H44O13S and a molecular weight of 704.79 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID14131772
Molecular FormulaC35H44O13S
Molecular Weight704.79 g/mol
Exact Mass704.25
IUPAC Name[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H44O13S/c1-20-28(41-17-25-13-9-7-10-14-25)30(42-18-26-15-11-8-12-16-26)33(35(43-20)49-6)48-34-32(46-24(5)39)31(45-23(4)38)29(44-22(3)37)27(47-34)19-40-21(2)36/h7-16,20,27-35H,17-19H2,1-6H3/t20-,27-,28-,29-,30+,31+,32+,33+,34-,35-/m0/s1
InChIKeyZBZYODJCYFCVIZ-LSENIDBSSA-N
XLogP3.73
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.79
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-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

[(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 90079092
[(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,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(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
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
[(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,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707
[(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134831063
[(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
[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 10101534
[(3R,4R,6R)-3,4-diacetyloxy-6-[[(3S,4S,6S)-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl acetate
CID 146027483
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-methylsulfanyl-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102009521

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 14131772) is [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate is CS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is ZBZYODJCYFCVIZ-LSENIDBSSA-N. The full InChI is InChI=1S/C35H44O13S/c1-20-28(41-17-25-13-9-7-10-14-25)30(42-18-26-15-11-8-12-16-26)33(35(43-20)49-6)48-34-32(46-24(5)39)31(45-23(4)38)29(44-22(3)37)27(47-34)19-40-21(2)36/h7-16,20,27-35H,17-19H2,1-6H3/t20-,27-,28-,29-,30+,31+,32+,33+,34-,35-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 704.79 g/mol, XLogP of 3.73, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 14131772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).