(5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one

C18H38O3Si — CID 101148857

IUPAC(5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one
SMILESCC(C)C(=O)C[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C18H38O3Si/c1-12(2)15(19)11-16(20)14(5)17(13(3)4)21-22(9,10)18(6,7)8/h12-14,16-17,20H,11H2,1-10H3/t14-,16-,17-/m0/s1
InChIKeyFGIUOYDUVKMLBC-XIRDDKMYSA-N
MW330.59 g/mol
LogP4.64
Rot. Bonds8

About (5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one

(5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one (PubChem CID 101148857) has the molecular formula C18H38O3Si and a molecular weight of 330.59 g/mol. Its IUPAC name is (5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one.

Molecular Properties

Compound Name(5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one
PubChem CID101148857
Molecular FormulaC18H38O3Si
Molecular Weight330.59 g/mol
Exact Mass330.26
IUPAC Name(5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one
SMILESCC(C)C(=O)C[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C18H38O3Si/c1-12(2)15(19)11-16(20)14(5)17(13(3)4)21-22(9,10)18(6,7)8/h12-14,16-17,20H,11H2,1-10H3/t14-,16-,17-/m0/s1
InChIKeyFGIUOYDUVKMLBC-XIRDDKMYSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one?
The IUPAC name of (5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one (CID 101148857) is (5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one.
What is the SMILES notation for (5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one?
The canonical SMILES for (5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one is CC(C)C(=O)C[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of (5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one?
The InChIKey is FGIUOYDUVKMLBC-XIRDDKMYSA-N. The full InChI is InChI=1S/C18H38O3Si/c1-12(2)15(19)11-16(20)14(5)17(13(3)4)21-22(9,10)18(6,7)8/h12-14,16-17,20H,11H2,1-10H3/t14-,16-,17-/m0/s1.
What are the key properties of (5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one?
(5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one has a molecular weight of 330.59 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethylnonan-3-one is sourced from PubChem (CID 101148857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).