[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate

C45H90O5Si3 — CID 134867137

IUPAC[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
SMILESC=CC[C@@H](OC(=O)CCC[C@H](O[Si](CC)(CC)CC)C(C)CC(=C)C)[C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H90O5Si3/c1-22-27-40(47-43(46)29-26-28-41(36(8)30-34(5)6)50-53(23-2,24-3)25-4)37(9)31-35(7)32-38(10)42(49-52(20,21)45(15,16)17)33-39(11)48-51(18,19)44(12,13)14/h22,32,36-42H,1,5,23-31,33H2,2-4,6-21H3/b35-32+/t36?,37-,38+,39+,40+,41-,42+/m0/s1
InChIKeyUGZMTKJVDUZBPQ-SFQUNJEBSA-N
MW795.47 g/mol
LogP14.44
Rot. Bonds26

About [(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate

[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate (PubChem CID 134867137) has the molecular formula C45H90O5Si3 and a molecular weight of 795.47 g/mol. Its IUPAC name is [(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate.

Molecular Properties

Compound Name[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
PubChem CID134867137
Molecular FormulaC45H90O5Si3
Molecular Weight795.47 g/mol
Exact Mass794.61
IUPAC Name[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
SMILESC=CC[C@@H](OC(=O)CCC[C@H](O[Si](CC)(CC)CC)C(C)CC(=C)C)[C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H90O5Si3/c1-22-27-40(47-43(46)29-26-28-41(36(8)30-34(5)6)50-53(23-2,24-3)25-4)37(9)31-35(7)32-38(10)42(49-52(20,21)45(15,16)17)33-39(11)48-51(18,19)44(12,13)14/h22,32,36-42H,1,5,23-31,33H2,2-4,6-21H3/b35-32+/t36?,37-,38+,39+,40+,41-,42+/m0/s1
InChIKeyUGZMTKJVDUZBPQ-SFQUNJEBSA-N
XLogP14.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.47
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate?
The IUPAC name of [(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate (CID 134867137) is [(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate.
What is the SMILES notation for [(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate?
The canonical SMILES for [(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate is C=CC[C@@H](OC(=O)CCC[C@H](O[Si](CC)(CC)CC)C(C)CC(=C)C)[C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate?
The InChIKey is UGZMTKJVDUZBPQ-SFQUNJEBSA-N. The full InChI is InChI=1S/C45H90O5Si3/c1-22-27-40(47-43(46)29-26-28-41(36(8)30-34(5)6)50-53(23-2,24-3)25-4)37(9)31-35(7)32-38(10)42(49-52(20,21)45(15,16)17)33-39(11)48-51(18,19)44(12,13)14/h22,32,36-42H,1,5,23-31,33H2,2-4,6-21H3/b35-32+/t36?,37-,38+,39+,40+,41-,42+/m0/s1.
What are the key properties of [(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate?
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate has a molecular weight of 795.47 g/mol, XLogP of 14.44, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate is sourced from PubChem (CID 134867137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).