(2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol

C42H62O5Si2 — CID 166444797

IUPAC(2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol
SMILESCOc1ccc(COC[C@H](/C=C\[C@@H](O)/C=C\CCC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C42H62O5Si2/c1-34(46-48(9,10)41(2,3)4)20-14-11-15-21-36(43)28-31-38(33-45-32-35-26-29-37(44-8)30-27-35)47-49(42(5,6)7,39-22-16-12-17-23-39)40-24-18-13-19-25-40/h12-13,15-19,21-31,34,36,38,43H,11,14,20,32-33H2,1-10H3/b21-15-,31-28-/t34-,36-,38-/m0/s1
InChIKeyXHTKWAQCMNJIBE-YAAKSFHZSA-N
MW703.13 g/mol
LogP9.21
Rot. Bonds18

About (2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol

(2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol (PubChem CID 166444797) has the molecular formula C42H62O5Si2 and a molecular weight of 703.13 g/mol. Its IUPAC name is (2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol.

Molecular Properties

Compound Name(2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol
PubChem CID166444797
Molecular FormulaC42H62O5Si2
Molecular Weight703.13 g/mol
Exact Mass702.41
IUPAC Name(2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol
SMILESCOc1ccc(COC[C@H](/C=C\[C@@H](O)/C=C\CCC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C42H62O5Si2/c1-34(46-48(9,10)41(2,3)4)20-14-11-15-21-36(43)28-31-38(33-45-32-35-26-29-37(44-8)30-27-35)47-49(42(5,6)7,39-22-16-12-17-23-39)40-24-18-13-19-25-40/h12-13,15-19,21-31,34,36,38,43H,11,14,20,32-33H2,1-10H3/b21-15-,31-28-/t34-,36-,38-/m0/s1
InChIKeyXHTKWAQCMNJIBE-YAAKSFHZSA-N
XLogP9.21
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.13
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol with MolForge

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Related Compounds

(4S,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-5-methylhept-1-en-4-ol
CID 11731013
tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane
CID 10793853
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one
CID 11251170
(10R)-10-[tert-butyl(diphenyl)silyl]oxyundec-1-en-6-ol
CID 134834787
tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
CID 16732701
(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol
CID 153316559
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane
CID 10918855
(8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol
CID 91047673
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980

Frequently Asked Questions

What is the IUPAC name of (2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol?
The IUPAC name of (2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol (CID 166444797) is (2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol.
What is the SMILES notation for (2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol?
The canonical SMILES for (2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol is COc1ccc(COC[C@H](/C=C\[C@@H](O)/C=C\CCC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol?
The InChIKey is XHTKWAQCMNJIBE-YAAKSFHZSA-N. The full InChI is InChI=1S/C42H62O5Si2/c1-34(46-48(9,10)41(2,3)4)20-14-11-15-21-36(43)28-31-38(33-45-32-35-26-29-37(44-8)30-27-35)47-49(42(5,6)7,39-22-16-12-17-23-39)40-24-18-13-19-25-40/h12-13,15-19,21-31,34,36,38,43H,11,14,20,32-33H2,1-10H3/b21-15-,31-28-/t34-,36-,38-/m0/s1.
What are the key properties of (2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol?
(2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol has a molecular weight of 703.13 g/mol, XLogP of 9.21, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol is sourced from PubChem (CID 166444797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).