methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate

C53H76O13Si2 — CID 10724629

IUPACmethyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](Oc1ccc(C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1OC)[C@H](O)c1ccc(O[C@@H]2COC(C)(C)O[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1
InChIInChI=1S/C53H76O13Si2/c1-51(2,3)67(13,14)62-29-28-39(66-68(15,16)52(4,5)6)36-22-26-42(44(30-36)57-10)64-49(50(55)59-12)47(54)37-23-27-41(45(31-37)58-11)63-46-34-61-53(7,8)65-48(46)38-24-25-40(43(32-38)56-9)60-33-35-20-18-17-19-21-35/h17-27,30-32,39,46-49,54H,28-29,33-34H2,1-16H3/t39?,46-,47-,48+,49+/m1/s1
InChIKeyNYEQHWATSQOUIO-IQCIMXIASA-N
MW977.35 g/mol
LogP11.69
Rot. Bonds21

About methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate

methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate (PubChem CID 10724629) has the molecular formula C53H76O13Si2 and a molecular weight of 977.35 g/mol. Its IUPAC name is methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate
PubChem CID10724629
Molecular FormulaC53H76O13Si2
Molecular Weight977.35 g/mol
Exact Mass976.48
IUPAC Namemethyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](Oc1ccc(C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1OC)[C@H](O)c1ccc(O[C@@H]2COC(C)(C)O[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1
InChIInChI=1S/C53H76O13Si2/c1-51(2,3)67(13,14)62-29-28-39(66-68(15,16)52(4,5)6)36-22-26-42(44(30-36)57-10)64-49(50(55)59-12)47(54)37-23-27-41(45(31-37)58-11)63-46-34-61-53(7,8)65-48(46)38-24-25-40(43(32-38)56-9)60-33-35-20-18-17-19-21-35/h17-27,30-32,39,46-49,54H,28-29,33-34H2,1-16H3/t39?,46-,47-,48+,49+/m1/s1
InChIKeyNYEQHWATSQOUIO-IQCIMXIASA-N
XLogP11.69
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.35
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate with MolForge

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Related Compounds

methyl (2R,3S)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate
CID 10748879
(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol
CID 11802974
1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol
CID 53242826
4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenol
CID 10550387
(2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide
CID 134865836
methyl (2R)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134996745
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 11662872
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate
CID 10557529
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate?
The IUPAC name of methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate (CID 10724629) is methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate?
The canonical SMILES for methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate is COC(=O)[C@@H](Oc1ccc(C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1OC)[C@H](O)c1ccc(O[C@@H]2COC(C)(C)O[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1.
What is the InChIKey of methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate?
The InChIKey is NYEQHWATSQOUIO-IQCIMXIASA-N. The full InChI is InChI=1S/C53H76O13Si2/c1-51(2,3)67(13,14)62-29-28-39(66-68(15,16)52(4,5)6)36-22-26-42(44(30-36)57-10)64-49(50(55)59-12)47(54)37-23-27-41(45(31-37)58-11)63-46-34-61-53(7,8)65-48(46)38-24-25-40(43(32-38)56-9)60-33-35-20-18-17-19-21-35/h17-27,30-32,39,46-49,54H,28-29,33-34H2,1-16H3/t39?,46-,47-,48+,49+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate?
methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate has a molecular weight of 977.35 g/mol, XLogP of 11.69, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate is sourced from PubChem (CID 10724629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).