tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C27H52O8Si — CID 10506442

IUPACtert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC[C@@H](CO)[C@@H](O)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)OC(C)(C)C)O2)O1
InChIInChI=1S/C27H52O8Si/c1-18(16-28)22(29)12-20-14-26(8,31)17-27(33-20)15-21(35-36(9,10)25(5,6)7)11-19(32-27)13-23(30)34-24(2,3)4/h18-22,28-29,31H,11-17H2,1-10H3/t18-,19+,20-,21-,22-,26-,27+/m0/s1
InChIKeyYQQHFQJWJPBZMU-LDKLXIKSSA-N
MW532.79 g/mol
LogP4.29
Rot. Bonds8

About tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 10506442) has the molecular formula C27H52O8Si and a molecular weight of 532.79 g/mol. Its IUPAC name is tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID10506442
Molecular FormulaC27H52O8Si
Molecular Weight532.79 g/mol
Exact Mass532.34
IUPAC Nametert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC[C@@H](CO)[C@@H](O)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)OC(C)(C)C)O2)O1
InChIInChI=1S/C27H52O8Si/c1-18(16-28)22(29)12-20-14-26(8,31)17-27(33-20)15-21(35-36(9,10)25(5,6)7)11-19(32-27)13-23(30)34-24(2,3)4/h18-22,28-29,31H,11-17H2,1-10H3/t18-,19+,20-,21-,22-,26-,27+/m0/s1
InChIKeyYQQHFQJWJPBZMU-LDKLXIKSSA-N
XLogP4.29
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.79
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate with MolForge

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Related Compounds

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
CID 11478035
2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methoxycarbonyl-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 10629380
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
CID 11248466
ethyl (2S)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11353518
ethyl (2R)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11753319
(1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 14432448
2-[(2S,3S,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 24862302
methyl 2-[(2R,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
CID 24862450
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
methyl (2R,3S,4S,5S)-7-hydroxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600666
[6-(6-Hydroxy-4-methoxy-2-methyl-nonyl)-4-methoxymethoxy-tetrahydro-pyran-2-yl]-acetic acid
CID 46844934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 10506442) is tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C[C@@H](CO)[C@@H](O)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)OC(C)(C)C)O2)O1.
What is the InChIKey of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is YQQHFQJWJPBZMU-LDKLXIKSSA-N. The full InChI is InChI=1S/C27H52O8Si/c1-18(16-28)22(29)12-20-14-26(8,31)17-27(33-20)15-21(35-36(9,10)25(5,6)7)11-19(32-27)13-23(30)34-24(2,3)4/h18-22,28-29,31H,11-17H2,1-10H3/t18-,19+,20-,21-,22-,26-,27+/m0/s1.
What are the key properties of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 532.79 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-2,4-dihydroxy-3-methylbutyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 10506442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).