(3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid

C15H28O5Si — CID 15409116

IUPAC(3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid
SMILESC=C(C(=O)O)[C@H](C)[C@@H](C)[C@@](C)(O)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C15H28O5Si/c1-10(11(2)13(16)17)12(3)15(4,19)14(18)20-8-9-21(5,6)7/h10,12,19H,2,8-9H2,1,3-7H3,(H,16,17)/t10-,12+,15+/m0/s1
InChIKeyRCQGDSZBOGIAPE-JVLSTEMRSA-N
MW316.47 g/mol
LogP2.53
Rot. Bonds8

About (3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid

(3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid (PubChem CID 15409116) has the molecular formula C15H28O5Si and a molecular weight of 316.47 g/mol. Its IUPAC name is (3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid.

Molecular Properties

Compound Name(3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid
PubChem CID15409116
Molecular FormulaC15H28O5Si
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name(3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid
SMILESC=C(C(=O)O)[C@H](C)[C@@H](C)[C@@](C)(O)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C15H28O5Si/c1-10(11(2)13(16)17)12(3)15(4,19)14(18)20-8-9-21(5,6)7/h10,12,19H,2,8-9H2,1,3-7H3,(H,16,17)/t10-,12+,15+/m0/s1
InChIKeyRCQGDSZBOGIAPE-JVLSTEMRSA-N
XLogP2.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid?
The IUPAC name of (3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid (CID 15409116) is (3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid.
What is the SMILES notation for (3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid?
The canonical SMILES for (3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid is C=C(C(=O)O)[C@H](C)[C@@H](C)[C@@](C)(O)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of (3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid?
The InChIKey is RCQGDSZBOGIAPE-JVLSTEMRSA-N. The full InChI is InChI=1S/C15H28O5Si/c1-10(11(2)13(16)17)12(3)15(4,19)14(18)20-8-9-21(5,6)7/h10,12,19H,2,8-9H2,1,3-7H3,(H,16,17)/t10-,12+,15+/m0/s1.
What are the key properties of (3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid?
(3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid has a molecular weight of 316.47 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-hydroxy-3,4,5-trimethyl-2-methylidene-6-oxo-6-(2-trimethylsilylethoxy)hexanoic acid is sourced from PubChem (CID 15409116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).