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

C26H52O5Si2 — CID 11352566

IUPAC(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid
SMILESC=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](CC)(CC)CC
InChIInChI=1S/C26H52O5Si2/c1-14-19(5)23(31-32(12,13)25(7,8)9)20(6)24(29)26(10,11)21(18-22(27)28)30-33(15-2,16-3)17-4/h14,19-21,23H,1,15-18H2,2-13H3,(H,27,28)/t19-,20+,21-,23-/m0/s1
InChIKeyNHVBNWQUGXSZPY-KGSLCBSSSA-N
MW500.87 g/mol
LogP7.30
Rot. Bonds15

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

(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid (PubChem CID 11352566) has the molecular formula C26H52O5Si2 and a molecular weight of 500.87 g/mol. Its IUPAC name is (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid.

Molecular Properties

Compound Name(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid
PubChem CID11352566
Molecular FormulaC26H52O5Si2
Molecular Weight500.87 g/mol
Exact Mass500.34
IUPAC Name(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid
SMILESC=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](CC)(CC)CC
InChIInChI=1S/C26H52O5Si2/c1-14-19(5)23(31-32(12,13)25(7,8)9)20(6)24(29)26(10,11)21(18-22(27)28)30-33(15-2,16-3)17-4/h14,19-21,23H,1,15-18H2,2-13H3,(H,27,28)/t19-,20+,21-,23-/m0/s1
InChIKeyNHVBNWQUGXSZPY-KGSLCBSSSA-N
XLogP7.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.87
LogP ≤ 57.30
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid?
The IUPAC name of (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid (CID 11352566) is (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid.
What is the SMILES notation for (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid?
The canonical SMILES for (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid is 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](CC)(CC)CC.
What is the InChIKey of (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid?
The InChIKey is NHVBNWQUGXSZPY-KGSLCBSSSA-N. The full InChI is InChI=1S/C26H52O5Si2/c1-14-19(5)23(31-32(12,13)25(7,8)9)20(6)24(29)26(10,11)21(18-22(27)28)30-33(15-2,16-3)17-4/h14,19-21,23H,1,15-18H2,2-13H3,(H,27,28)/t19-,20+,21-,23-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid?
(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid has a molecular weight of 500.87 g/mol, XLogP of 7.30, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid is sourced from PubChem (CID 11352566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).