(2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol

C38H70O4Si2 — CID 101358719

IUPAC(2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol
SMILESCO[C@H](C/C=C\C=C\CC(C)/C=C/C[C@H](C)/C=C/C(=C\CO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)/C(C)=C\CO
InChIInChI=1S/C38H70O4Si2/c1-32(20-17-15-16-18-23-36(40-10)34(3)26-29-39)21-19-22-33(2)24-25-35(27-30-41-43(11,12)37(4,5)6)28-31-42-44(13,14)38(7,8)9/h15-19,21,24-27,32-33,36,39H,20,22-23,28-31H2,1-14H3/b17-15+,18-16-,21-19+,25-24+,34-26-,35-27+/t32?,33-,36+/m0/s1
InChIKeyIHVZXWLCOPVBKP-BBCCAVBUSA-N
MW647.15 g/mol
LogP10.97
Rot. Bonds20

About (2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol

(2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol (PubChem CID 101358719) has the molecular formula C38H70O4Si2 and a molecular weight of 647.15 g/mol. Its IUPAC name is (2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol.

Molecular Properties

Compound Name(2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol
PubChem CID101358719
Molecular FormulaC38H70O4Si2
Molecular Weight647.15 g/mol
Exact Mass646.48
IUPAC Name(2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol
SMILESCO[C@H](C/C=C\C=C\CC(C)/C=C/C[C@H](C)/C=C/C(=C\CO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)/C(C)=C\CO
InChIInChI=1S/C38H70O4Si2/c1-32(20-17-15-16-18-23-36(40-10)34(3)26-29-39)21-19-22-33(2)24-25-35(27-30-41-43(11,12)37(4,5)6)28-31-42-44(13,14)38(7,8)9/h15-19,21,24-27,32-33,36,39H,20,22-23,28-31H2,1-14H3/b17-15+,18-16-,21-19+,25-24+,34-26-,35-27+/t32?,33-,36+/m0/s1
InChIKeyIHVZXWLCOPVBKP-BBCCAVBUSA-N
XLogP10.97
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.15
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol with MolForge

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Related Compounds

(3E,5S,6S,7Z,9Z)-1-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-5-ol
CID 46180291
(2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol
CID 46180292
(2E,7Z)-8-[(2S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2H-furan-3-yl]octa-2,7-dien-1-ol
CID 53465582
(3S,4Z,6E,8R,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10,13-trimethyltetradeca-4,6,10-trien-1-ol
CID 60153235
(4E,6E,8R,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-trimethylsilylundeca-1,4,6,10-tetraen-3-ol
CID 134887146
(4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-1,4,8-trien-3-ol
CID 134887288
(3E,5S,6S,7Z,9E)-1-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-5-ol
CID 135013678
(5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol
CID 135013679
(3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol
CID 135014004
(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol
CID 138970955
(2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,15-dimethylicosa-2,6,8,12,16,18-hexaen-1-ol
CID 11192978
(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dien-1-ol
CID 11209244

Frequently Asked Questions

What is the IUPAC name of (2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol?
The IUPAC name of (2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol (CID 101358719) is (2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol.
What is the SMILES notation for (2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol?
The canonical SMILES for (2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol is CO[C@H](C/C=C\C=C\CC(C)/C=C/C[C@H](C)/C=C/C(=C\CO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)/C(C)=C\CO.
What is the InChIKey of (2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol?
The InChIKey is IHVZXWLCOPVBKP-BBCCAVBUSA-N. The full InChI is InChI=1S/C38H70O4Si2/c1-32(20-17-15-16-18-23-36(40-10)34(3)26-29-39)21-19-22-33(2)24-25-35(27-30-41-43(11,12)37(4,5)6)28-31-42-44(13,14)38(7,8)9/h15-19,21,24-27,32-33,36,39H,20,22-23,28-31H2,1-14H3/b17-15+,18-16-,21-19+,25-24+,34-26-,35-27+/t32?,33-,36+/m0/s1.
What are the key properties of (2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol?
(2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol has a molecular weight of 647.15 g/mol, XLogP of 10.97, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R,6Z,8E,12E,15S,16E,18Z)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,11,15-trimethylicosa-2,6,8,12,16,18-hexaen-1-ol is sourced from PubChem (CID 101358719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).