(E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid

C29H60O5Si2 — CID 11478328

IUPAC(E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C(O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)O
InChIInChI=1S/C29H60O5Si2/c1-16-24(33-35(12,13)28(6,7)8)20(2)17-18-25(34-36(14,15)29(9,10)11)21(3)19-22(4)26(30)23(5)27(31)32/h17-18,20-26,30H,16,19H2,1-15H3,(H,31,32)/b18-17+/t20-,21-,22+,23-,24-,25?,26+/m1/s1
InChIKeyXBMPAEAUKQUYEZ-WDTREKCFSA-N
MW544.97 g/mol
LogP8.11
Rot. Bonds14

About (E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid

(E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid (PubChem CID 11478328) has the molecular formula C29H60O5Si2 and a molecular weight of 544.97 g/mol. Its IUPAC name is (E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid.

Molecular Properties

Compound Name(E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid
PubChem CID11478328
Molecular FormulaC29H60O5Si2
Molecular Weight544.97 g/mol
Exact Mass544.40
IUPAC Name(E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C(O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)O
InChIInChI=1S/C29H60O5Si2/c1-16-24(33-35(12,13)28(6,7)8)20(2)17-18-25(34-36(14,15)29(9,10)11)21(3)19-22(4)26(30)23(5)27(31)32/h17-18,20-26,30H,16,19H2,1-15H3,(H,31,32)/b18-17+/t20-,21-,22+,23-,24-,25?,26+/m1/s1
InChIKeyXBMPAEAUKQUYEZ-WDTREKCFSA-N
XLogP8.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 58.11
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid?
The IUPAC name of (E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid (CID 11478328) is (E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid.
What is the SMILES notation for (E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid?
The canonical SMILES for (E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid is CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C(O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)O.
What is the InChIKey of (E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid?
The InChIKey is XBMPAEAUKQUYEZ-WDTREKCFSA-N. The full InChI is InChI=1S/C29H60O5Si2/c1-16-24(33-35(12,13)28(6,7)8)20(2)17-18-25(34-36(14,15)29(9,10)11)21(3)19-22(4)26(30)23(5)27(31)32/h17-18,20-26,30H,16,19H2,1-15H3,(H,31,32)/b18-17+/t20-,21-,22+,23-,24-,25?,26+/m1/s1.
What are the key properties of (E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid?
(E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid has a molecular weight of 544.97 g/mol, XLogP of 8.11, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid is sourced from PubChem (CID 11478328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).