2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid

C11H18O4 — CID 134856413

IUPAC2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid
SMILESCC(C(=O)O)C1(C)OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C11H18O4/c1-6-5-7(2)11(4,15-10(6)14)8(3)9(12)13/h6-8H,5H2,1-4H3,(H,12,13)/t6-,7+,8?,11?/m1/s1
InChIKeyYZRHDIIRSDCUHJ-GIFGPCTOSA-N
MW214.26 g/mol
LogP1.68
Rot. Bonds2

About 2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid

2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid (PubChem CID 134856413) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid
PubChem CID134856413
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid
SMILESCC(C(=O)O)C1(C)OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C11H18O4/c1-6-5-7(2)11(4,15-10(6)14)8(3)9(12)13/h6-8H,5H2,1-4H3,(H,12,13)/t6-,7+,8?,11?/m1/s1
InChIKeyYZRHDIIRSDCUHJ-GIFGPCTOSA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid
CID 123164557
3-methyl-5,5-di(propan-2-yl)oxolan-2-one
CID 15522304
(3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one
CID 46832767
N-[(1S)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]acetamide
CID 59872962
2,3-dimethylbutane;methane;2-methylbut-2-ene;2-methylpropan-2-ol;2,2,3-trimethylbutane;3,5,5-trimethyloxolan-2-one
CID 158395536
5-hydroxy-3-methyloxolan-2-one
CID 12794198
(3R,5R)-3,5-dimethyloxan-2-one
CID 12759371
(2R)-2-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-2-hydroxyacetic acid
CID 102133203
(3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one
CID 46832765
(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one
CID 45097863
2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid
CID 170199454

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid?
The IUPAC name of 2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid (CID 134856413) is 2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid.
What is the SMILES notation for 2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid?
The canonical SMILES for 2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid is CC(C(=O)O)C1(C)OC(=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of 2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid?
The InChIKey is YZRHDIIRSDCUHJ-GIFGPCTOSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-5-7(2)11(4,15-10(6)14)8(3)9(12)13/h6-8H,5H2,1-4H3,(H,12,13)/t6-,7+,8?,11?/m1/s1.
What are the key properties of 2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid?
2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid is sourced from PubChem (CID 134856413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).