(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one

C21H46O4Si2 — CID 24862193

IUPAC(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one
SMILESCCCCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O4Si2/c1-12-13-14-15-17(22)19(25-27(10,11)21(5,6)7)18(23)16-24-26(8,9)20(2,3)4/h17,19,22H,12-16H2,1-11H3/t17-,19+/m0/s1
InChIKeyHENQJOMQWCOKQA-PKOBYXMFSA-N
MW418.77 g/mol
LogP5.91
Rot. Bonds11

About (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one

(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one (PubChem CID 24862193) has the molecular formula C21H46O4Si2 and a molecular weight of 418.77 g/mol. Its IUPAC name is (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one.

Molecular Properties

Compound Name(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one
PubChem CID24862193
Molecular FormulaC21H46O4Si2
Molecular Weight418.77 g/mol
Exact Mass418.29
IUPAC Name(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one
SMILESCCCCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O4Si2/c1-12-13-14-15-17(22)19(25-27(10,11)21(5,6)7)18(23)16-24-26(8,9)20(2,3)4/h17,19,22H,12-16H2,1-11H3/t17-,19+/m0/s1
InChIKeyHENQJOMQWCOKQA-PKOBYXMFSA-N
XLogP5.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.77
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one?
The IUPAC name of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one (CID 24862193) is (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one.
What is the SMILES notation for (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one?
The canonical SMILES for (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one is CCCCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one?
The InChIKey is HENQJOMQWCOKQA-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H46O4Si2/c1-12-13-14-15-17(22)19(25-27(10,11)21(5,6)7)18(23)16-24-26(8,9)20(2,3)4/h17,19,22H,12-16H2,1-11H3/t17-,19+/m0/s1.
What are the key properties of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one?
(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one has a molecular weight of 418.77 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxynonan-2-one is sourced from PubChem (CID 24862193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).