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

C30H58O3Si2 — CID 10885864

IUPAC(3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol
SMILESC#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
InChIInChI=1S/C30H58O3Si2/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/h1,18,20,24-28,31H,19,21H2,2-16H3/b22-20+,23-18+/t24-,25+,26-,27-,28-/m1/s1
InChIKeyXNPIOGDZXOVTLX-FQYDAFFWSA-N
MW522.96 g/mol
LogP8.58
Rot. Bonds12

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

(3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol (PubChem CID 10885864) has the molecular formula C30H58O3Si2 and a molecular weight of 522.96 g/mol. Its IUPAC name is (3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol.

Molecular Properties

Compound Name(3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol
PubChem CID10885864
Molecular FormulaC30H58O3Si2
Molecular Weight522.96 g/mol
Exact Mass522.39
IUPAC Name(3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol
SMILESC#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
InChIInChI=1S/C30H58O3Si2/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/h1,18,20,24-28,31H,19,21H2,2-16H3/b22-20+,23-18+/t24-,25+,26-,27-,28-/m1/s1
InChIKeyXNPIOGDZXOVTLX-FQYDAFFWSA-N
XLogP8.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.96
LogP ≤ 58.58
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': 'triple_bond', 'substructure': 'N/A'}

Analyze (3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol with MolForge

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Related Compounds

(2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
CID 11144749
(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol
CID 11163507
(6E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyldodeca-1,6-dien-11-yn-3-ol
CID 11359645
(5S,6S,7E,9E)-5,7,9-trimethyl-6-triethylsilyloxyundeca-7,9-dien-4-ol
CID 11416545
(3R,4RS,7R)-1-(tert-Butyldimethylsilyloxy)-3,7,11-trimethyl-10-dodecen-4-ol
CID 23727931
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 46197730
3-[(6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol
CID 134865610
(E,4S,5S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylnon-2-en-1-ol
CID 134883122
triethyl-[(1R,5S)-2-methyl-5-prop-1-en-2-yl-1-prop-2-ynyl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]oxysilane
CID 134945474
triethyl-[(1R,5R)-2-methyl-5-prop-1-en-2-yl-1-prop-2-ynyl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]oxysilane
CID 134945475
(3S,6R)-6,10-dimethyl-5-methylidene-1-trimethylsilylundec-9-en-1-yn-3-ol
CID 134964317
(2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol
CID 135068230

Frequently Asked Questions

What is the IUPAC name of (3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol?
The IUPAC name of (3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol (CID 10885864) is (3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol.
What is the SMILES notation for (3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol?
The canonical SMILES for (3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol is 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.
What is the InChIKey of (3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol?
The InChIKey is XNPIOGDZXOVTLX-FQYDAFFWSA-N. The full InChI is InChI=1S/C30H58O3Si2/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/h1,18,20,24-28,31H,19,21H2,2-16H3/b22-20+,23-18+/t24-,25+,26-,27-,28-/m1/s1.
What are the key properties of (3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol?
(3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol has a molecular weight of 522.96 g/mol, XLogP of 8.58, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol is sourced from PubChem (CID 10885864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).