methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate

C36H52O9SSi — CID 100939309

IUPACmethyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate
SMILESC=CCO[C@H]1[C@@H](OCCOCC)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](SCCCC(=O)OC)[C@@H]1OC(C)=O
InChIInChI=1S/C36H52O9SSi/c1-8-22-41-33-32(42-24-23-40-9-2)30(45-35(34(33)44-27(3)37)46-25-16-21-31(38)39-7)26-43-47(36(4,5)6,28-17-12-10-13-18-28)29-19-14-11-15-20-29/h8,10-15,17-20,30,32-35H,1,9,16,21-26H2,2-7H3/t30-,32+,33+,34-,35+/m1/s1
InChIKeyIMKIZHNGJXDHDU-DNNCLPCDSA-N
MW688.96 g/mol
LogP4.90
Rot. Bonds19

About methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate

methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate (PubChem CID 100939309) has the molecular formula C36H52O9SSi and a molecular weight of 688.96 g/mol. Its IUPAC name is methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate
PubChem CID100939309
Molecular FormulaC36H52O9SSi
Molecular Weight688.96 g/mol
Exact Mass688.31
IUPAC Namemethyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate
SMILESC=CCO[C@H]1[C@@H](OCCOCC)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](SCCCC(=O)OC)[C@@H]1OC(C)=O
InChIInChI=1S/C36H52O9SSi/c1-8-22-41-33-32(42-24-23-40-9-2)30(45-35(34(33)44-27(3)37)46-25-16-21-31(38)39-7)26-43-47(36(4,5)6,28-17-12-10-13-18-28)29-19-14-11-15-20-29/h8,10-15,17-20,30,32-35H,1,9,16,21-26H2,2-7H3/t30-,32+,33+,34-,35+/m1/s1
InChIKeyIMKIZHNGJXDHDU-DNNCLPCDSA-N
XLogP4.90
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.96
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate?
The IUPAC name of methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate (CID 100939309) is methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate is C=CCO[C@H]1[C@@H](OCCOCC)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](SCCCC(=O)OC)[C@@H]1OC(C)=O.
What is the InChIKey of methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate?
The InChIKey is IMKIZHNGJXDHDU-DNNCLPCDSA-N. The full InChI is InChI=1S/C36H52O9SSi/c1-8-22-41-33-32(42-24-23-40-9-2)30(45-35(34(33)44-27(3)37)46-25-16-21-31(38)39-7)26-43-47(36(4,5)6,28-17-12-10-13-18-28)29-19-14-11-15-20-29/h8,10-15,17-20,30,32-35H,1,9,16,21-26H2,2-7H3/t30-,32+,33+,34-,35+/m1/s1.
What are the key properties of methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate?
methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate has a molecular weight of 688.96 g/mol, XLogP of 4.90, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-ethoxyethoxy)-4-prop-2-enoxyoxan-2-yl]sulfanylbutanoate is sourced from PubChem (CID 100939309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).