[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol

C29H60O5Si2 — CID 11214911

IUPAC[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
SMILESCCCC[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@]2(CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)O[C@H]1CO
InChIInChI=1S/C29H60O5Si2/c1-13-14-17-28(34-36(11,12)27(6,7)8)19-20-29(33-25(28)22-30)18-15-23(2)24(32-29)16-21-31-35(9,10)26(3,4)5/h23-25,30H,13-22H2,1-12H3/t23-,24+,25-,28+,29-/m0/s1
InChIKeyCZLKEWAEFZWWAH-OFKYEGERSA-N
MW544.97 g/mol
LogP8.03
Rot. Bonds10

About [(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol

[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol (PubChem CID 11214911) has the molecular formula C29H60O5Si2 and a molecular weight of 544.97 g/mol. Its IUPAC name is [(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
PubChem CID11214911
Molecular FormulaC29H60O5Si2
Molecular Weight544.97 g/mol
Exact Mass544.40
IUPAC Name[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
SMILESCCCC[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@]2(CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)O[C@H]1CO
InChIInChI=1S/C29H60O5Si2/c1-13-14-17-28(34-36(11,12)27(6,7)8)19-20-29(33-25(28)22-30)18-15-23(2)24(32-29)16-21-31-35(9,10)26(3,4)5/h23-25,30H,13-22H2,1-12H3/t23-,24+,25-,28+,29-/m0/s1
InChIKeyCZLKEWAEFZWWAH-OFKYEGERSA-N
XLogP8.03
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol with MolForge

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Related Compounds

(1R,2S)-1-[(2R,3R,4S,5R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-4-hydroxy-2-methoxy-3,5-dimethyloxan-2-yl]propane-1,2-diol
CID 10961103
[(2R,3R,4R,6S,8R,9R,10R,11S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,9,11-trimethyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]methanol
CID 10962484
[(4R,6R)-6-[[(4S,6S)-6-[[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methanol
CID 11060650
tert-butyl-[[(2S,3R,8R,9S)-3-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-2-(2-trimethylsilylethynyl)-1,7-dioxaspiro[5.5]undecan-3-yl]oxy]-dimethylsilane
CID 11093289
(1S)-1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 11104127
[(1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-yl]methanol
CID 11375979
(4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-ol
CID 11627979
(2R)-2-[(4R,5S,6S)-6-[[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 14704730
[(2S,4R,5R)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-(oxan-2-yloxy)oxolan-2-yl]methanol
CID 15981859
(1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol
CID 53473906
(1S,2S,3S,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol
CID 53473909
(2R,3R,4S,5R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-4-ol
CID 100999902

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
The IUPAC name of [(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol (CID 11214911) is [(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
The canonical SMILES for [(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol is CCCC[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@]2(CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)O[C@H]1CO.
What is the InChIKey of [(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
The InChIKey is CZLKEWAEFZWWAH-OFKYEGERSA-N. The full InChI is InChI=1S/C29H60O5Si2/c1-13-14-17-28(34-36(11,12)27(6,7)8)19-20-29(33-25(28)22-30)18-15-23(2)24(32-29)16-21-31-35(9,10)26(3,4)5/h23-25,30H,13-22H2,1-12H3/t23-,24+,25-,28+,29-/m0/s1.
What are the key properties of [(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol has a molecular weight of 544.97 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol is sourced from PubChem (CID 11214911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).