(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid

C12H12O4 — CID 102287294

IUPAC(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C12H12O4/c13-11(14)10-7-16-12(15)9(10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)/t9-,10-/m1/s1
InChIKeyKOYJMLZKWBIUPO-NXEZZACHSA-N
MW220.22 g/mol
LogP1.10
Rot. Bonds3

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

(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid (PubChem CID 102287294) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
PubChem CID102287294
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C12H12O4/c13-11(14)10-7-16-12(15)9(10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)/t9-,10-/m1/s1
InChIKeyKOYJMLZKWBIUPO-NXEZZACHSA-N
XLogP1.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate
CID 102287301
(3R,4S)-3,4-dibenzyloxolan-2-one
CID 14546898
(4S)-3-benzyl-4-propan-2-yloxolan-2-one
CID 58743247
4-benzyl-3-methyloxolan-2-one
CID 86193814
(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
CID 138523447
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
CID 101421774
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 138523452
(7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione
CID 59879361
(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951612
4-methyl-5-oxooxolane-3-carboxylic acid
CID 166063957

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid (CID 102287294) is (3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid is O=C(O)[C@@H]1COC(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is KOYJMLZKWBIUPO-NXEZZACHSA-N. The full InChI is InChI=1S/C12H12O4/c13-11(14)10-7-16-12(15)9(10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)/t9-,10-/m1/s1.
What are the key properties of (3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid?
(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 102287294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).