(2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid

C34H66O4Si2 — CID 90933558

IUPAC(2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid
SMILESC=CC=C[C@@H](C)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C34H66O4Si2/c1-18-19-20-24(2)21-26(4)30(37-39(14,15)33(8,9)10)27(5)22-25(3)23-28(6)31(29(7)32(35)36)38-40(16,17)34(11,12)13/h18-20,23-24,26-31H,1,21-22H2,2-17H3,(H,35,36)/t24-,26-,27+,28+,29-,30-,31-/m1/s1
InChIKeyNKTOCYPDFUEWAF-SWFNXQAFSA-N
MW595.07 g/mol
LogP10.50
Rot. Bonds16

About (2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid

(2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid (PubChem CID 90933558) has the molecular formula C34H66O4Si2 and a molecular weight of 595.07 g/mol. Its IUPAC name is (2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid.

Molecular Properties

Compound Name(2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid
PubChem CID90933558
Molecular FormulaC34H66O4Si2
Molecular Weight595.07 g/mol
Exact Mass594.45
IUPAC Name(2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid
SMILESC=CC=C[C@@H](C)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C34H66O4Si2/c1-18-19-20-24(2)21-26(4)30(37-39(14,15)33(8,9)10)27(5)22-25(3)23-28(6)31(29(7)32(35)36)38-40(16,17)34(11,12)13/h18-20,23-24,26-31H,1,21-22H2,2-17H3,(H,35,36)/t24-,26-,27+,28+,29-,30-,31-/m1/s1
InChIKeyNKTOCYPDFUEWAF-SWFNXQAFSA-N
XLogP10.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 510.50
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 (2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid 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 (2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid?
The IUPAC name of (2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid (CID 90933558) is (2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid.
What is the SMILES notation for (2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid?
The canonical SMILES for (2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid is C=CC=C[C@@H](C)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid?
The InChIKey is NKTOCYPDFUEWAF-SWFNXQAFSA-N. The full InChI is InChI=1S/C34H66O4Si2/c1-18-19-20-24(2)21-26(4)30(37-39(14,15)33(8,9)10)27(5)22-25(3)23-28(6)31(29(7)32(35)36)38-40(16,17)34(11,12)13/h18-20,23-24,26-31H,1,21-22H2,2-17H3,(H,35,36)/t24-,26-,27+,28+,29-,30-,31-/m1/s1.
What are the key properties of (2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid?
(2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid has a molecular weight of 595.07 g/mol, XLogP of 10.50, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,8S,9R,10R,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienoic acid is sourced from PubChem (CID 90933558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).