(1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol

C42H86O3Si2Sn — CID 10865711

IUPAC(1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol
SMILESCCCC[Sn](/C=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C/CO[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C30H59O3Si2.3C4H9.Sn/c1-17-22(2)20-24(4)27(31)26(6)28(33-35(15,16)30(10,11)12)25(5)21-23(3)18-19-32-34(13,14)29(7,8)9;3*1-3-4-2;/h1,17-18,20,24-28,31H,19,21H2,2-16H3;3*1,3-4H2,2H3;/b17-1?,22-20+,23-18+;;;;/t24-,25+,26-,27-,28-;;;;/m1..../s1
InChIKeyYYOIRAMQYKSKJH-BJNHYLAKSA-N
MW814.03 g/mol
LogP13.90
Rot. Bonds23

About (1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol

(1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol (PubChem CID 10865711) has the molecular formula C42H86O3Si2Sn and a molecular weight of 814.03 g/mol. Its IUPAC name is (1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol.

Molecular Properties

Compound Name(1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol
PubChem CID10865711
Molecular FormulaC42H86O3Si2Sn
Molecular Weight814.03 g/mol
Exact Mass814.51
IUPAC Name(1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol
SMILESCCCC[Sn](/C=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C/CO[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C30H59O3Si2.3C4H9.Sn/c1-17-22(2)20-24(4)27(31)26(6)28(33-35(15,16)30(10,11)12)25(5)21-23(3)18-19-32-34(13,14)29(7,8)9;3*1-3-4-2;/h1,17-18,20,24-28,31H,19,21H2,2-16H3;3*1,3-4H2,2H3;/b17-1?,22-20+,23-18+;;;;/t24-,25+,26-,27-,28-;;;;/m1..../s1
InChIKeyYYOIRAMQYKSKJH-BJNHYLAKSA-N
XLogP13.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.03
LogP ≤ 513.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol with MolForge

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Related Compounds

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CID 174117157
(5S,6S,7E,9E)-5,7,9-trimethyl-6-triethylsilyloxyundeca-7,9-dien-4-ol
CID 11416545
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CID 24740596
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CID 44254188
(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
(2R,3S,4S,5E,7E,9R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,9-trimethyltrideca-5,7-dien-1-ol
CID 134848525
(1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 134980794
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol
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CID 139252532
(1E,3Z,5R,6R,7R)-6-hydroxy-4,5-dimethyl-7-phenylocta-1,3-dien-1-yl dimethylcarbamate
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(3E,5E,7S,8S,9R,10S,11R)-10,12-bis((tert-butyldimethylsilyl)oxy)-2,7,9,11-tetramethyldodeca-3,5-diene-1,2,8-triol
CID 145997837

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol?
The IUPAC name of (1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol (CID 10865711) is (1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol.
What is the SMILES notation for (1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol?
The canonical SMILES for (1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol is CCCC[Sn](/C=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C/CO[Si](C)(C)C(C)(C)C)(CCCC)CCCC.
What is the InChIKey of (1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol?
The InChIKey is YYOIRAMQYKSKJH-BJNHYLAKSA-N. The full InChI is InChI=1S/C30H59O3Si2.3C4H9.Sn/c1-17-22(2)20-24(4)27(31)26(6)28(33-35(15,16)30(10,11)12)25(5)21-23(3)18-19-32-34(13,14)29(7,8)9;3*1-3-4-2;/h1,17-18,20,24-28,31H,19,21H2,2-16H3;3*1,3-4H2,2H3;/b17-1?,22-20+,23-18+;;;;/t24-,25+,26-,27-,28-;;;;/m1..../s1.
What are the key properties of (1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol?
(1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol has a molecular weight of 814.03 g/mol, XLogP of 13.90, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol is sourced from PubChem (CID 10865711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).