[(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate

C41H58O7Si — CID 11445384

IUPAC[(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@]2(CC[C@H](O)COC(=O)C(C)(C)C)CCC[C@@H]([C@@H](C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1
InChIInChI=1S/C41H58O7Si/c1-31(28-47-49(40(5,6)7,35-16-11-9-12-17-35)36-18-13-10-14-19-36)37-20-15-26-41(48-37,46-29-32-21-23-34(44-8)24-22-32)27-25-33(42)30-45-38(43)39(2,3)4/h9-14,16-19,21-24,31,33,37,42H,15,20,25-30H2,1-8H3/t31-,33-,37-,41+/m0/s1
InChIKeyXQRFZNUMSKEEDL-QHQAGPCGSA-N
MW690.99 g/mol
LogP7.42
Rot. Bonds15

About [(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate

[(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate (PubChem CID 11445384) has the molecular formula C41H58O7Si and a molecular weight of 690.99 g/mol. Its IUPAC name is [(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate
PubChem CID11445384
Molecular FormulaC41H58O7Si
Molecular Weight690.99 g/mol
Exact Mass690.40
IUPAC Name[(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@]2(CC[C@H](O)COC(=O)C(C)(C)C)CCC[C@@H]([C@@H](C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1
InChIInChI=1S/C41H58O7Si/c1-31(28-47-49(40(5,6)7,35-16-11-9-12-17-35)36-18-13-10-14-19-36)37-20-15-26-41(48-37,46-29-32-21-23-34(44-8)24-22-32)27-25-33(42)30-45-38(43)39(2,3)4/h9-14,16-19,21-24,31,33,37,42H,15,20,25-30H2,1-8H3/t31-,33-,37-,41+/m0/s1
InChIKeyXQRFZNUMSKEEDL-QHQAGPCGSA-N
XLogP7.42
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.99
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane
CID 102185487
1-[4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutyl]cyclopropan-1-ol
CID 123510913
(5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one
CID 102361173
methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate
CID 102211158
methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
CID 102211154
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate
CID 24938305
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
(2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one
CID 177428846
(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one
CID 11251170
(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
CID 11274421

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate (CID 11445384) is [(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate is COc1ccc(CO[C@]2(CC[C@H](O)COC(=O)C(C)(C)C)CCC[C@@H]([C@@H](C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1.
What is the InChIKey of [(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate?
The InChIKey is XQRFZNUMSKEEDL-QHQAGPCGSA-N. The full InChI is InChI=1S/C41H58O7Si/c1-31(28-47-49(40(5,6)7,35-16-11-9-12-17-35)36-18-13-10-14-19-36)37-20-15-26-41(48-37,46-29-32-21-23-34(44-8)24-22-32)27-25-33(42)30-45-38(43)39(2,3)4/h9-14,16-19,21-24,31,33,37,42H,15,20,25-30H2,1-8H3/t31-,33-,37-,41+/m0/s1.
What are the key properties of [(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate?
[(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate has a molecular weight of 690.99 g/mol, XLogP of 7.42, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11445384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).