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

C15H32O2Si — CID 14662770

IUPAC(2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O2Si/c1-10(2)13(16)11(3)14(17)12(4)18(8,9)15(5,6)7/h10-13,16H,1-9H3/t11-,12-,13+/m1/s1
InChIKeyDHQVMDVHHZXWEO-UPJWGTAASA-N
MW272.50 g/mol
LogP4.11
Rot. Bonds5

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

(2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one (PubChem CID 14662770) has the molecular formula C15H32O2Si and a molecular weight of 272.50 g/mol. Its IUPAC name is (2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one.

Molecular Properties

Compound Name(2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one
PubChem CID14662770
Molecular FormulaC15H32O2Si
Molecular Weight272.50 g/mol
Exact Mass272.22
IUPAC Name(2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O2Si/c1-10(2)13(16)11(3)14(17)12(4)18(8,9)15(5,6)7/h10-13,16H,1-9H3/t11-,12-,13+/m1/s1
InChIKeyDHQVMDVHHZXWEO-UPJWGTAASA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one with MolForge

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Related Compounds

Sitophilure
CID 155663
4-Hydroxy-3-propyl-2-hexanone
CID 537388
(4r,5s)-5-Hydroxy-4-methyl-3-heptanone
CID 10986363
3-Heptanone, 5-hydroxy-2,6-dimethyl-
CID 11040965
(4r,5r)-5-Hydroxy-4-methyl-3-heptanone
CID 11693926
(4S,5S)-5-hydroxy-4-methyl-3-heptanone
CID 12185143
5-Hydroxy-4-methyl-3-heptanone
CID 12712024
5-Hydroxy-6-methylheptan-3-one
CID 10396949
(4R,5R)-rel-5-hydroxy-4,6-dimethylheptan-3-one
CID 10820845
(5S)-5-hydroxy-2,6-dimethylheptan-3-one
CID 12120346
(3S,4R,6S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethylnonan-5-one
CID 13891761
2-Hexanone, 4-hydroxy-5-methyl-3-propyl-
CID 537398

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one?
The IUPAC name of (2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one (CID 14662770) is (2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one.
What is the SMILES notation for (2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one?
The canonical SMILES for (2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one is CC(C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one?
The InChIKey is DHQVMDVHHZXWEO-UPJWGTAASA-N. The full InChI is InChI=1S/C15H32O2Si/c1-10(2)13(16)11(3)14(17)12(4)18(8,9)15(5,6)7/h10-13,16H,1-9H3/t11-,12-,13+/m1/s1.
What are the key properties of (2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one?
(2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one has a molecular weight of 272.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one is sourced from PubChem (CID 14662770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).