(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one

C17H36O3Si — CID 100976619

IUPAC(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one
SMILESCCC[C@@H](C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C17H36O3Si/c1-10-11-14(15(18)12(2)3)16(19)13(4)20-21(8,9)17(5,6)7/h12-15,18H,10-11H2,1-9H3/t13-,14+,15-/m0/s1
InChIKeyVCZUBCVSBPVBQD-ZNMIVQPWSA-N
MW316.56 g/mol
LogP4.40
Rot. Bonds8

About (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one

(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one (PubChem CID 100976619) has the molecular formula C17H36O3Si and a molecular weight of 316.56 g/mol. Its IUPAC name is (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one.

Molecular Properties

Compound Name(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one
PubChem CID100976619
Molecular FormulaC17H36O3Si
Molecular Weight316.56 g/mol
Exact Mass316.24
IUPAC Name(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one
SMILESCCC[C@@H](C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C17H36O3Si/c1-10-11-14(15(18)12(2)3)16(19)13(4)20-21(8,9)17(5,6)7/h12-15,18H,10-11H2,1-9H3/t13-,14+,15-/m0/s1
InChIKeyVCZUBCVSBPVBQD-ZNMIVQPWSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.56
LogP ≤ 54.40
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 (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one?
The IUPAC name of (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one (CID 100976619) is (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one.
What is the SMILES notation for (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one?
The canonical SMILES for (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one is CCC[C@@H](C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(C)C.
What is the InChIKey of (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one?
The InChIKey is VCZUBCVSBPVBQD-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H36O3Si/c1-10-11-14(15(18)12(2)3)16(19)13(4)20-21(8,9)17(5,6)7/h12-15,18H,10-11H2,1-9H3/t13-,14+,15-/m0/s1.
What are the key properties of (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one?
(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one has a molecular weight of 316.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-4-propylheptan-3-one is sourced from PubChem (CID 100976619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).