(3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol

C46H74O4Si — CID 11814564

IUPAC(3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol
SMILESCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C/CC/C=C/CC[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H74O4Si/c1-7-8-9-10-11-12-13-17-20-29-36-43-44(50-46(5,6)49-43)37-30-21-18-15-14-16-19-24-31-40(47)38-39-48-51(45(2,3)4,41-32-25-22-26-33-41)42-34-27-23-28-35-42/h16,18-19,21-23,25-28,32-35,40,43-44,47H,7-15,17,20,24,29-31,36-39H2,1-6H3/b19-16+,21-18+/t40-,43-,44-/m1/s1
InChIKeyWPSFCWQGLXIPJP-XAOSGKLLSA-N
MW719.18 g/mol
LogP11.60
Rot. Bonds26

About (3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol

(3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol (PubChem CID 11814564) has the molecular formula C46H74O4Si and a molecular weight of 719.18 g/mol. Its IUPAC name is (3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol.

Molecular Properties

Compound Name(3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol
PubChem CID11814564
Molecular FormulaC46H74O4Si
Molecular Weight719.18 g/mol
Exact Mass718.54
IUPAC Name(3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol
SMILESCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C/CC/C=C/CC[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H74O4Si/c1-7-8-9-10-11-12-13-17-20-29-36-43-44(50-46(5,6)49-43)37-30-21-18-15-14-16-19-24-31-40(47)38-39-48-51(45(2,3)4,41-32-25-22-26-33-41)42-34-27-23-28-35-42/h16,18-19,21-23,25-28,32-35,40,43-44,47H,7-15,17,20,24,29-31,36-39H2,1-6H3/b19-16+,21-18+/t40-,43-,44-/m1/s1
InChIKeyWPSFCWQGLXIPJP-XAOSGKLLSA-N
XLogP11.60
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.18
LogP ≤ 511.60
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 (3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol?
The IUPAC name of (3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol (CID 11814564) is (3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol.
What is the SMILES notation for (3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol?
The canonical SMILES for (3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol is CCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C/CC/C=C/CC[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol?
The InChIKey is WPSFCWQGLXIPJP-XAOSGKLLSA-N. The full InChI is InChI=1S/C46H74O4Si/c1-7-8-9-10-11-12-13-17-20-29-36-43-44(50-46(5,6)49-43)37-30-21-18-15-14-16-19-24-31-40(47)38-39-48-51(45(2,3)4,41-32-25-22-26-33-41)42-34-27-23-28-35-42/h16,18-19,21-23,25-28,32-35,40,43-44,47H,7-15,17,20,24,29-31,36-39H2,1-6H3/b19-16+,21-18+/t40-,43-,44-/m1/s1.
What are the key properties of (3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol?
(3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol has a molecular weight of 719.18 g/mol, XLogP of 11.60, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol is sourced from PubChem (CID 11814564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).