(6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol

C35H76O4Si3 — CID 154713023

IUPAC(6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](CCCCC[C@H](O)CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H76O4Si3/c1-18-20-22-25-29(36)26-23-21-24-27-30(37-40(12,13)33(3,4)5)28-32(39-42(16,17)35(9,10)11)31(19-2)38-41(14,15)34(6,7)8/h19,29-32,36H,2,18,20-28H2,1,3-17H3/t29-,30-,31-,32+/m1/s1
InChIKeyLXXCZGWWJZODJL-ANLCFORVSA-N
MW645.25 g/mol
LogP11.63
Rot. Bonds20

About (6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol

(6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol (PubChem CID 154713023) has the molecular formula C35H76O4Si3 and a molecular weight of 645.25 g/mol. Its IUPAC name is (6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol.

Molecular Properties

Compound Name(6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol
PubChem CID154713023
Molecular FormulaC35H76O4Si3
Molecular Weight645.25 g/mol
Exact Mass644.51
IUPAC Name(6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](CCCCC[C@H](O)CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H76O4Si3/c1-18-20-22-25-29(36)26-23-21-24-27-30(37-40(12,13)33(3,4)5)28-32(39-42(16,17)35(9,10)11)31(19-2)38-41(14,15)34(6,7)8/h19,29-32,36H,2,18,20-28H2,1,3-17H3/t29-,30-,31-,32+/m1/s1
InChIKeyLXXCZGWWJZODJL-ANLCFORVSA-N
XLogP11.63
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.25
LogP ≤ 511.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol?
The IUPAC name of (6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol (CID 154713023) is (6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol.
What is the SMILES notation for (6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol?
The canonical SMILES for (6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](CCCCC[C@H](O)CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol?
The InChIKey is LXXCZGWWJZODJL-ANLCFORVSA-N. The full InChI is InChI=1S/C35H76O4Si3/c1-18-20-22-25-29(36)26-23-21-24-27-30(37-40(12,13)33(3,4)5)28-32(39-42(16,17)35(9,10)11)31(19-2)38-41(14,15)34(6,7)8/h19,29-32,36H,2,18,20-28H2,1,3-17H3/t29-,30-,31-,32+/m1/s1.
What are the key properties of (6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol?
(6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol has a molecular weight of 645.25 g/mol, XLogP of 11.63, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol is sourced from PubChem (CID 154713023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).