[(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate

C53H66O15Si — CID 59269929

IUPAC[(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate
SMILESC=CC1(COC(C)=O)O[C@@H](O[C@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](OC)C(OCc3ccc(OC)cc3)[C@H]2OCc2ccccc2)C(OC(C)=O)[C@@H](OC)[C@H]1OC(C)=O
InChIInChI=1S/C53H66O15Si/c1-11-53(34-62-35(2)54)49(65-37(4)56)46(58-9)48(64-36(3)55)51(68-53)67-44-43(33-63-69(52(5,6)7,41-23-17-13-18-24-41)42-25-19-14-20-26-42)66-50(59-10)47(45(44)60-31-38-21-15-12-16-22-38)61-32-39-27-29-40(57-8)30-28-39/h11-30,43-51H,1,31-34H2,2-10H3/t43?,44-,45-,46+,47?,48?,49+,50+,51+,53?/m0/s1
InChIKeyAUNPSGFVRUQECN-AMJHDZGSSA-N
MW971.18 g/mol
LogP6.22
Rot. Bonds21

About [(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate

[(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate (PubChem CID 59269929) has the molecular formula C53H66O15Si and a molecular weight of 971.18 g/mol. Its IUPAC name is [(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate
PubChem CID59269929
Molecular FormulaC53H66O15Si
Molecular Weight971.18 g/mol
Exact Mass970.42
IUPAC Name[(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate
SMILESC=CC1(COC(C)=O)O[C@@H](O[C@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](OC)C(OCc3ccc(OC)cc3)[C@H]2OCc2ccccc2)C(OC(C)=O)[C@@H](OC)[C@H]1OC(C)=O
InChIInChI=1S/C53H66O15Si/c1-11-53(34-62-35(2)54)49(65-37(4)56)46(58-9)48(64-36(3)55)51(68-53)67-44-43(33-63-69(52(5,6)7,41-23-17-13-18-24-41)42-25-19-14-20-26-42)66-50(59-10)47(45(44)60-31-38-21-15-12-16-22-38)61-32-39-27-29-40(57-8)30-28-39/h11-30,43-51H,1,31-34H2,2-10H3/t43?,44-,45-,46+,47?,48?,49+,50+,51+,53?/m0/s1
InChIKeyAUNPSGFVRUQECN-AMJHDZGSSA-N
XLogP6.22
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.18
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-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,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 59269923
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102092373
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020176
(6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
CID 89076397
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 57386748
[(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate
CID 71500619
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11317650
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102092374
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate (CID 59269929) is [(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate is C=CC1(COC(C)=O)O[C@@H](O[C@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](OC)C(OCc3ccc(OC)cc3)[C@H]2OCc2ccccc2)C(OC(C)=O)[C@@H](OC)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate?
The InChIKey is AUNPSGFVRUQECN-AMJHDZGSSA-N. The full InChI is InChI=1S/C53H66O15Si/c1-11-53(34-62-35(2)54)49(65-37(4)56)46(58-9)48(64-36(3)55)51(68-53)67-44-43(33-63-69(52(5,6)7,41-23-17-13-18-24-41)42-25-19-14-20-26-42)66-50(59-10)47(45(44)60-31-38-21-15-12-16-22-38)61-32-39-27-29-40(57-8)30-28-39/h11-30,43-51H,1,31-34H2,2-10H3/t43?,44-,45-,46+,47?,48?,49+,50+,51+,53?/m0/s1.
What are the key properties of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate?
[(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate has a molecular weight of 971.18 g/mol, XLogP of 6.22, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 59269929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).