2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid

C10H14O6 — CID 138616044

IUPAC2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid
SMILESCCOC(=O)[C@]1(CC(=O)O)CCCOC1=O
InChIInChI=1S/C10H14O6/c1-2-15-8(13)10(6-7(11)12)4-3-5-16-9(10)14/h2-6H2,1H3,(H,11,12)/t10-/m1/s1
InChIKeyPAALGTFDTNLJGI-SNVBAGLBSA-N
MW230.22 g/mol
LogP0.35
Rot. Bonds4

About 2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid

2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid (PubChem CID 138616044) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid
PubChem CID138616044
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid
SMILESCCOC(=O)[C@]1(CC(=O)O)CCCOC1=O
InChIInChI=1S/C10H14O6/c1-2-15-8(13)10(6-7(11)12)4-3-5-16-9(10)14/h2-6H2,1H3,(H,11,12)/t10-/m1/s1
InChIKeyPAALGTFDTNLJGI-SNVBAGLBSA-N
XLogP0.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid (CID 138616044) is 2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid is CCOC(=O)[C@]1(CC(=O)O)CCCOC1=O.
What is the InChIKey of 2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid?
The InChIKey is PAALGTFDTNLJGI-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14O6/c1-2-15-8(13)10(6-7(11)12)4-3-5-16-9(10)14/h2-6H2,1H3,(H,11,12)/t10-/m1/s1.
What are the key properties of 2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid?
2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid has a molecular weight of 230.22 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid is sourced from PubChem (CID 138616044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).