[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate

C41H72O10Si2 — CID 46201857

IUPAC[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)C[C@@H]2C[C@H](OC)C[C@]3(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CCOC(=O)C(C)(C)C)O3)O2)cc1
InChIInChI=1S/C41H72O10Si2/c1-38(2,3)37(43)46-22-20-32-25-35(51-53(14,15)40(7,8)9)28-41(49-32)27-34(45-11)26-33(50-41)24-31(21-23-47-52(12,13)39(4,5)6)48-36(42)29-16-18-30(44-10)19-17-29/h16-19,31-35H,20-28H2,1-15H3/t31-,32+,33-,34+,35+,41-/m1/s1
InChIKeyCSAXTLYAYPCYQV-LGNFIDKYSA-N
MW781.19 g/mol
LogP9.46
Rot. Bonds15

About [(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate

[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate (PubChem CID 46201857) has the molecular formula C41H72O10Si2 and a molecular weight of 781.19 g/mol. Its IUPAC name is [(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate
PubChem CID46201857
Molecular FormulaC41H72O10Si2
Molecular Weight781.19 g/mol
Exact Mass780.47
IUPAC Name[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)C[C@@H]2C[C@H](OC)C[C@]3(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CCOC(=O)C(C)(C)C)O3)O2)cc1
InChIInChI=1S/C41H72O10Si2/c1-38(2,3)37(43)46-22-20-32-25-35(51-53(14,15)40(7,8)9)28-41(49-32)27-34(45-11)26-33(50-41)24-31(21-23-47-52(12,13)39(4,5)6)48-36(42)29-16-18-30(44-10)19-17-29/h16-19,31-35H,20-28H2,1-15H3/t31-,32+,33-,34+,35+,41-/m1/s1
InChIKeyCSAXTLYAYPCYQV-LGNFIDKYSA-N
XLogP9.46
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.19
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate with MolForge

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Related Compounds

[(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate
CID 11456994
[(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate
CID 11060635
(2R,3R)-4-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3-[(4-methoxyphenyl)methoxy]-2-methylbutanal
CID 11205089
[(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
CID 11389206
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
CID 156755731
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate
CID 11320021
(2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate
CID 54190716
(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-(2-hydroxyethyl)-4-methyl-2-(2-triethylsilyloxyethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
CID 10529933
tert-butyl-[2-[1-(4-methoxyphenyl)aziridin-2-yl]ethoxy]-dimethylsilane
CID 10494970
[5-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpentan-2-yl] naphthalene-2-carboxylate
CID 153297014
[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate
CID 10746096

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate?
The IUPAC name of [(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate (CID 46201857) is [(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate?
The canonical SMILES for [(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)C[C@@H]2C[C@H](OC)C[C@]3(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CCOC(=O)C(C)(C)C)O3)O2)cc1.
What is the InChIKey of [(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate?
The InChIKey is CSAXTLYAYPCYQV-LGNFIDKYSA-N. The full InChI is InChI=1S/C41H72O10Si2/c1-38(2,3)37(43)46-22-20-32-25-35(51-53(14,15)40(7,8)9)28-41(49-32)27-34(45-11)26-33(50-41)24-31(21-23-47-52(12,13)39(4,5)6)48-36(42)29-16-18-30(44-10)19-17-29/h16-19,31-35H,20-28H2,1-15H3/t31-,32+,33-,34+,35+,41-/m1/s1.
What are the key properties of [(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate?
[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate has a molecular weight of 781.19 g/mol, XLogP of 9.46, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 46201857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).