(2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol

C34H68O4Si2 — CID 57376395

IUPAC(2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol
SMILESC=CC=C[C@H](C)[C@H](O)[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)CO
InChIInChI=1S/C34H68O4Si2/c1-18-19-20-25(3)30(36)29(7)32(38-40(16,17)34(11,12)13)27(5)22-24(2)21-26(4)31(28(6)23-35)37-39(14,15)33(8,9)10/h18-21,25-32,35-36H,1,22-23H2,2-17H3/t25-,26-,27-,28-,29+,30-,31+,32+/m0/s1
InChIKeyFJDRZFBDJMTAST-VTDANCISSA-N
MW597.09 g/mol
LogP9.38
Rot. Bonds16

About (2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol

(2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol (PubChem CID 57376395) has the molecular formula C34H68O4Si2 and a molecular weight of 597.09 g/mol. Its IUPAC name is (2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol.

Molecular Properties

Compound Name(2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol
PubChem CID57376395
Molecular FormulaC34H68O4Si2
Molecular Weight597.09 g/mol
Exact Mass596.47
IUPAC Name(2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol
SMILESC=CC=C[C@H](C)[C@H](O)[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)CO
InChIInChI=1S/C34H68O4Si2/c1-18-19-20-25(3)30(36)29(7)32(38-40(16,17)34(11,12)13)27(5)22-24(2)21-26(4)31(28(6)23-35)37-39(14,15)33(8,9)10/h18-21,25-32,35-36H,1,22-23H2,2-17H3/t25-,26-,27-,28-,29+,30-,31+,32+/m0/s1
InChIKeyFJDRZFBDJMTAST-VTDANCISSA-N
XLogP9.38
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.09
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol?
The IUPAC name of (2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol (CID 57376395) is (2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol.
What is the SMILES notation for (2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol?
The canonical SMILES for (2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol is C=CC=C[C@H](C)[C@H](O)[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)CO.
What is the InChIKey of (2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol?
The InChIKey is FJDRZFBDJMTAST-VTDANCISSA-N. The full InChI is InChI=1S/C34H68O4Si2/c1-18-19-20-25(3)30(36)29(7)32(38-40(16,17)34(11,12)13)27(5)22-24(2)21-26(4)31(28(6)23-35)37-39(14,15)33(8,9)10/h18-21,25-32,35-36H,1,22-23H2,2-17H3/t25-,26-,27-,28-,29+,30-,31+,32+/m0/s1.
What are the key properties of (2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol?
(2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol has a molecular weight of 597.09 g/mol, XLogP of 9.38, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol is sourced from PubChem (CID 57376395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).