(E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid

C27H54O5Si2 — CID 25124473

IUPAC(E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid
SMILESC/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O5Si2/c1-16-17-19(2)23(32-34(14,15)26(7,8)9)20(3)24(30)27(10,11)21(18-22(28)29)31-33(12,13)25(4,5)6/h16-17,19-21,23H,18H2,1-15H3,(H,28,29)/b17-16+/t19-,20+,21-,23-/m0/s1
InChIKeyUSTNWYIWAFGPPL-NCBXWRPTSA-N
MW514.90 g/mol
LogP7.69
Rot. Bonds12

About (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid

(E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid (PubChem CID 25124473) has the molecular formula C27H54O5Si2 and a molecular weight of 514.90 g/mol. Its IUPAC name is (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid.

Molecular Properties

Compound Name(E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid
PubChem CID25124473
Molecular FormulaC27H54O5Si2
Molecular Weight514.90 g/mol
Exact Mass514.35
IUPAC Name(E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid
SMILESC/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O5Si2/c1-16-17-19(2)23(32-34(14,15)26(7,8)9)20(3)24(30)27(10,11)21(18-22(28)29)31-33(12,13)25(4,5)6/h16-17,19-21,23H,18H2,1-15H3,(H,28,29)/b17-16+/t19-,20+,21-,23-/m0/s1
InChIKeyUSTNWYIWAFGPPL-NCBXWRPTSA-N
XLogP7.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic 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 (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid?
The IUPAC name of (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid (CID 25124473) is (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid.
What is the SMILES notation for (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid?
The canonical SMILES for (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid is C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid?
The InChIKey is USTNWYIWAFGPPL-NCBXWRPTSA-N. The full InChI is InChI=1S/C27H54O5Si2/c1-16-17-19(2)23(32-34(14,15)26(7,8)9)20(3)24(30)27(10,11)21(18-22(28)29)31-33(12,13)25(4,5)6/h16-17,19-21,23H,18H2,1-15H3,(H,28,29)/b17-16+/t19-,20+,21-,23-/m0/s1.
What are the key properties of (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid?
(E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid has a molecular weight of 514.90 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid is sourced from PubChem (CID 25124473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).