2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol

C42H76O6Si2 — CID 11513272

IUPAC2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol
SMILESCC(=C/[C@@H]1O[C@H](CCO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C)/C=C/C/C=C/C/C=C/C(C)=C\[C@@H]1O[C@H](CCO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C42H76O6Si2/c1-31(27-37-33(3)39(29-35(45-37)23-25-43)47-49(11,12)41(5,6)7)21-19-17-15-16-18-20-22-32(2)28-38-34(4)40(30-36(46-38)24-26-44)48-50(13,14)42(8,9)10/h15-16,19-22,27-28,33-40,43-44H,17-18,23-26,29-30H2,1-14H3/b16-15+,21-19+,22-20+,31-27-,32-28-/t33-,34-,35-,36-,37+,38+,39-,40-/m1/s1
InChIKeyMAVYPJAFFMPKOP-XKVHWICKSA-N
MW733.24 g/mol
LogP10.46
Rot. Bonds16

About 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol

2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol (PubChem CID 11513272) has the molecular formula C42H76O6Si2 and a molecular weight of 733.24 g/mol. Its IUPAC name is 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol
PubChem CID11513272
Molecular FormulaC42H76O6Si2
Molecular Weight733.24 g/mol
Exact Mass732.52
IUPAC Name2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol
SMILESCC(=C/[C@@H]1O[C@H](CCO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C)/C=C/C/C=C/C/C=C/C(C)=C\[C@@H]1O[C@H](CCO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C42H76O6Si2/c1-31(27-37-33(3)39(29-35(45-37)23-25-43)47-49(11,12)41(5,6)7)21-19-17-15-16-18-20-22-32(2)28-38-34(4)40(30-36(46-38)24-26-44)48-50(13,14)42(8,9)10/h15-16,19-22,27-28,33-40,43-44H,17-18,23-26,29-30H2,1-14H3/b16-15+,21-19+,22-20+,31-27-,32-28-/t33-,34-,35-,36-,37+,38+,39-,40-/m1/s1
InChIKeyMAVYPJAFFMPKOP-XKVHWICKSA-N
XLogP10.46
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.24
LogP ≤ 510.46
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol with MolForge

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Related Compounds

[(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate
CID 11351470
2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]ethanol
CID 90042024
3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
CID 139608774
tert-butyl-[[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]methoxy]-dimethylsilane
CID 11376143
2-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]ethanol
CID 59317318
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]methanol
CID 10709517
(E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol
CID 101200510
[(2R,3R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 44518856
2-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]ethanol
CID 59659457
[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methanol
CID 157382576
ethyl (Z)-3-[(2R,3R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]-2-methylprop-2-enoate
CID 10695384

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol?
The IUPAC name of 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol (CID 11513272) is 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol?
The canonical SMILES for 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol is CC(=C/[C@@H]1O[C@H](CCO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C)/C=C/C/C=C/C/C=C/C(C)=C\[C@@H]1O[C@H](CCO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol?
The InChIKey is MAVYPJAFFMPKOP-XKVHWICKSA-N. The full InChI is InChI=1S/C42H76O6Si2/c1-31(27-37-33(3)39(29-35(45-37)23-25-43)47-49(11,12)41(5,6)7)21-19-17-15-16-18-20-22-32(2)28-38-34(4)40(30-36(46-38)24-26-44)48-50(13,14)42(8,9)10/h15-16,19-22,27-28,33-40,43-44H,17-18,23-26,29-30H2,1-14H3/b16-15+,21-19+,22-20+,31-27-,32-28-/t33-,34-,35-,36-,37+,38+,39-,40-/m1/s1.
What are the key properties of 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol?
2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol has a molecular weight of 733.24 g/mol, XLogP of 10.46, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E,6E,9E,11Z)-12-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxyethyl)-3-methyloxan-2-yl]-2,11-dimethyldodeca-1,3,6,9,11-pentaenyl]-5-methyloxan-2-yl]ethanol is sourced from PubChem (CID 11513272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).