(2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol

C24H44O3Si — CID 11036985

IUPAC(2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol
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
InChIInChI=1S/C24H44O3Si/c1-12-17(2)15-19(4)22(26)21(6)23(20(5)16-18(3)13-14-25)27-28(10,11)24(7,8)9/h1,13,15,19-23,25-26H,14,16H2,2-11H3/b17-15+,18-13+/t19-,20+,21-,22-,23-/m1/s1
InChIKeyHCDCOROLJCIJTO-PSIHIKTHSA-N
MW408.70 g/mol
LogP5.55
Rot. Bonds10

About (2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol

(2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol (PubChem CID 11036985) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is (2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol.

Molecular Properties

Compound Name(2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol
PubChem CID11036985
Molecular FormulaC24H44O3Si
Molecular Weight408.70 g/mol
Exact Mass408.31
IUPAC Name(2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol
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
InChIInChI=1S/C24H44O3Si/c1-12-17(2)15-19(4)22(26)21(6)23(20(5)16-18(3)13-14-25)27-28(10,11)24(7,8)9/h1,13,15,19-23,25-26H,14,16H2,2-11H3/b17-15+,18-13+/t19-,20+,21-,22-,23-/m1/s1
InChIKeyHCDCOROLJCIJTO-PSIHIKTHSA-N
XLogP5.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 55.55
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol?
The IUPAC name of (2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol (CID 11036985) is (2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol.
What is the SMILES notation for (2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol?
The canonical SMILES for (2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol 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.
What is the InChIKey of (2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol?
The InChIKey is HCDCOROLJCIJTO-PSIHIKTHSA-N. The full InChI is InChI=1S/C24H44O3Si/c1-12-17(2)15-19(4)22(26)21(6)23(20(5)16-18(3)13-14-25)27-28(10,11)24(7,8)9/h1,13,15,19-23,25-26H,14,16H2,2-11H3/b17-15+,18-13+/t19-,20+,21-,22-,23-/m1/s1.
What are the key properties of (2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol?
(2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol has a molecular weight of 408.70 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,6R,7R,8R,9R,10E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11-pentamethyltrideca-2,10-dien-12-yne-1,8-diol is sourced from PubChem (CID 11036985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).