2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid

C33H64O7Si2 — CID 10952304

IUPAC2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)O)O2)O1)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C33H64O7Si2/c1-22(2)42(23(3)4,24(5)6)37-20-26(8)25(7)15-28-18-32(12,36)21-33(39-28)19-29(16-27(38-33)17-30(34)35)40-41(13,14)31(9,10)11/h22-24,26-29,36H,7,15-21H2,1-6,8-14H3,(H,34,35)/t26-,27+,28-,29-,32-,33+/m0/s1
InChIKeyZRSBSJZTYRESOR-IGLOPTDGSA-N
MW629.04 g/mol
LogP8.43
Rot. Bonds13

About 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid

2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid (PubChem CID 10952304) has the molecular formula C33H64O7Si2 and a molecular weight of 629.04 g/mol. Its IUPAC name is 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
PubChem CID10952304
Molecular FormulaC33H64O7Si2
Molecular Weight629.04 g/mol
Exact Mass628.42
IUPAC Name2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)O)O2)O1)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C33H64O7Si2/c1-22(2)42(23(3)4,24(5)6)37-20-26(8)25(7)15-28-18-32(12,36)21-33(39-28)19-29(16-27(38-33)17-30(34)35)40-41(13,14)31(9,10)11/h22-24,26-29,36H,7,15-21H2,1-6,8-14H3,(H,34,35)/t26-,27+,28-,29-,32-,33+/m0/s1
InChIKeyZRSBSJZTYRESOR-IGLOPTDGSA-N
XLogP8.43
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.04
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid with MolForge

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Related Compounds

(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
2-[(2S,4S,6R,8S,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]ethanol
CID 11490914
[(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
2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate
CID 100977093
2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 86587109
4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 15189735
(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)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-one
CID 11044870
tert-butyl-dimethyl-[(1R,6R)-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-yl]oxysilane
CID 102052246
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoic acid
CID 87766399
[(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
[(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate
CID 11102945

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
The IUPAC name of 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid (CID 10952304) is 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid is C=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)O)O2)O1)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
The InChIKey is ZRSBSJZTYRESOR-IGLOPTDGSA-N. The full InChI is InChI=1S/C33H64O7Si2/c1-22(2)42(23(3)4,24(5)6)37-20-26(8)25(7)15-28-18-32(12,36)21-33(39-28)19-29(16-27(38-33)17-30(34)35)40-41(13,14)31(9,10)11/h22-24,26-29,36H,7,15-21H2,1-6,8-14H3,(H,34,35)/t26-,27+,28-,29-,32-,33+/m0/s1.
What are the key properties of 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid has a molecular weight of 629.04 g/mol, XLogP of 8.43, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid is sourced from PubChem (CID 10952304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).