(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid

C6H8O4 — CID 6951612

IUPAC(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
SMILESC[C@@H]1C(=O)OC[C@H]1C(=O)O
InChIInChI=1S/C6H8O4/c1-3-4(5(7)8)2-10-6(3)9/h3-4H,2H2,1H3,(H,7,8)/t3-,4+/m0/s1
InChIKeyWXUISPWOIMGQAO-IUYQGCFVSA-N
MW144.13 g/mol
LogP-0.12
Rot. Bonds1

About (3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid

(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid (PubChem CID 6951612) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
PubChem CID6951612
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
SMILESC[C@@H]1C(=O)OC[C@H]1C(=O)O
InChIInChI=1S/C6H8O4/c1-3-4(5(7)8)2-10-6(3)9/h3-4H,2H2,1H3,(H,7,8)/t3-,4+/m0/s1
InChIKeyWXUISPWOIMGQAO-IUYQGCFVSA-N
XLogP-0.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951610
4-methyl-5-oxooxolane-3-carboxylic acid
CID 166063957
(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-2-one
CID 10582865
3,4-dimethyloxolan-2-one
CID 15090448
CID 167346588
CID 167346588
(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
CID 102287294
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
2,2,2-trifluoro-N-[(3S,4R)-4-methyl-5-oxooxolan-3-yl]acetamide
CID 10262559
(3R,5R)-3,5-dimethyloxan-2-one
CID 12759371
(3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one
CID 57128049
3-methyl-4-(2-sulfanylethyl)oxolan-2-one
CID 170072101
3-methyl-4-prop-1-enyloxolan-2-one
CID 123677303

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid (CID 6951612) is (3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid is C[C@@H]1C(=O)OC[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is WXUISPWOIMGQAO-IUYQGCFVSA-N. The full InChI is InChI=1S/C6H8O4/c1-3-4(5(7)8)2-10-6(3)9/h3-4H,2H2,1H3,(H,7,8)/t3-,4+/m0/s1.
What are the key properties of (3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid?
(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 144.13 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 6951612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).