(3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one

C15H26O4 — CID 156581946

IUPAC(3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one
SMILESCC(=O)[C@@H](C)CCC[C@H](C)[C@@H]1C[C@@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C15H26O4/c1-9(12(4)16)6-5-7-10(2)14-8-13(17)11(3)15(18)19-14/h9-11,13-14,17H,5-8H2,1-4H3/t9-,10-,11+,13+,14-/m0/s1
InChIKeyRALFMHAIIUEVDP-BJUWDHJGSA-N
MW270.37 g/mol
LogP2.33
Rot. Bonds6

About (3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one

(3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one (PubChem CID 156581946) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one.

Molecular Properties

Compound Name(3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one
PubChem CID156581946
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one
SMILESCC(=O)[C@@H](C)CCC[C@H](C)[C@@H]1C[C@@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C15H26O4/c1-9(12(4)16)6-5-7-10(2)14-8-13(17)11(3)15(18)19-14/h9-11,13-14,17H,5-8H2,1-4H3/t9-,10-,11+,13+,14-/m0/s1
InChIKeyRALFMHAIIUEVDP-BJUWDHJGSA-N
XLogP2.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one with MolForge

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Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
trans-Ethyl 2-hydroxycyclohexanecarboxylate
CID 1268212
7-(2'-((2''-Methyl-1''-oxobutoxy)methyl)-1'-cyclohexyl)-3-hydroxy-5-oxoheptanoic acid
CID 3082870
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one
CID 131751120
(2s,3r)-2-Hexyl-3-Hydroxynonanoic Acid
CID 53308656
(4R,5R)-4-hydroxy-5-tetradecyloxan-2-one
CID 44401894
2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid
CID 127043578
8-Acetyl-11-hydroxyheptadecanoic acid
CID 20322226
2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid
CID 10264495
Ethyl 2-hydroxycyclohexane-1-carboxylate
CID 303691

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one?
The IUPAC name of (3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one (CID 156581946) is (3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one.
What is the SMILES notation for (3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one?
The canonical SMILES for (3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one is CC(=O)[C@@H](C)CCC[C@H](C)[C@@H]1C[C@@H](O)[C@@H](C)C(=O)O1.
What is the InChIKey of (3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one?
The InChIKey is RALFMHAIIUEVDP-BJUWDHJGSA-N. The full InChI is InChI=1S/C15H26O4/c1-9(12(4)16)6-5-7-10(2)14-8-13(17)11(3)15(18)19-14/h9-11,13-14,17H,5-8H2,1-4H3/t9-,10-,11+,13+,14-/m0/s1.
What are the key properties of (3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one?
(3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one has a molecular weight of 270.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-4-hydroxy-3-methyl-6-[(2S,6S)-6-methyl-7-oxooctan-2-yl]oxan-2-one is sourced from PubChem (CID 156581946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).