[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate

C20H42O4Si — CID 11100826

IUPAC[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate
SMILESCC[C@H](O)[C@H](CCCC(C)OC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si/c1-11-16(21)17(24-25(9,10)20(6,7)8)14-12-13-15(2)23-18(22)19(3,4)5/h15-17,21H,11-14H2,1-10H3/t15?,16-,17-/m0/s1
InChIKeyKWAUMHCZGJZZFF-BSOSBYQFSA-N
MW374.64 g/mol
LogP5.30
Rot. Bonds9

About [(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate

[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate (PubChem CID 11100826) has the molecular formula C20H42O4Si and a molecular weight of 374.64 g/mol. Its IUPAC name is [(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate
PubChem CID11100826
Molecular FormulaC20H42O4Si
Molecular Weight374.64 g/mol
Exact Mass374.29
IUPAC Name[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate
SMILESCC[C@H](O)[C@H](CCCC(C)OC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si/c1-11-16(21)17(24-25(9,10)20(6,7)8)14-12-13-15(2)23-18(22)19(3,4)5/h15-17,21H,11-14H2,1-10H3/t15?,16-,17-/m0/s1
InChIKeyKWAUMHCZGJZZFF-BSOSBYQFSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate (CID 11100826) is [(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate is CC[C@H](O)[C@H](CCCC(C)OC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is KWAUMHCZGJZZFF-BSOSBYQFSA-N. The full InChI is InChI=1S/C20H42O4Si/c1-11-16(21)17(24-25(9,10)20(6,7)8)14-12-13-15(2)23-18(22)19(3,4)5/h15-17,21H,11-14H2,1-10H3/t15?,16-,17-/m0/s1.
What are the key properties of [(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate?
[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 374.64 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynonan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11100826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).