[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate

C32H44O9SSi — CID 45273852

IUPAC[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H44O9SSi/c1-21(33)36-19-26-28(37-22(2)34)29(38-23(3)35)30(31(40-26)41-43(7,8)32(4,5)6)39-27(24-15-11-9-12-16-24)20-42-25-17-13-10-14-18-25/h9-18,26-31H,19-20H2,1-8H3/t26-,27-,28+,29+,30-,31+/m1/s1
InChIKeyHTDJHEGRJHSMMI-AADAKZITSA-N
MW632.85 g/mol
LogP6.08
Rot. Bonds12

About [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate (PubChem CID 45273852) has the molecular formula C32H44O9SSi and a molecular weight of 632.85 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate
PubChem CID45273852
Molecular FormulaC32H44O9SSi
Molecular Weight632.85 g/mol
Exact Mass632.25
IUPAC Name[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H44O9SSi/c1-21(33)36-19-26-28(37-22(2)34)29(38-23(3)35)30(31(40-26)41-43(7,8)32(4,5)6)39-27(24-15-11-9-12-16-24)20-42-25-17-13-10-14-18-25/h9-18,26-31H,19-20H2,1-8H3/t26-,27-,28+,29+,30-,31+/m1/s1
InChIKeyHTDJHEGRJHSMMI-AADAKZITSA-N
XLogP6.08
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-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

[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
Phenyl bzac4Glu
CID 16131344
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
[5-Acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 53668643
(6-Ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 72773025
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 135019601
[(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 58784433
[2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 72422994
[(5Z)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 153220716
2-Phenyl-6-(p-tolylsulfanyl)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diyl diacetate
CID 10527862
[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11114910

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate (CID 45273852) is [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
The InChIKey is HTDJHEGRJHSMMI-AADAKZITSA-N. The full InChI is InChI=1S/C32H44O9SSi/c1-21(33)36-19-26-28(37-22(2)34)29(38-23(3)35)30(31(40-26)41-43(7,8)32(4,5)6)39-27(24-15-11-9-12-16-24)20-42-25-17-13-10-14-18-25/h9-18,26-31H,19-20H2,1-8H3/t26-,27-,28+,29+,30-,31+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate has a molecular weight of 632.85 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 45273852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).