3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid

C7H11NO4 — CID 175984753

IUPAC3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)C1CC2OCNC2CO1
InChIInChI=1S/C7H11NO4/c9-7(10)6-1-5-4(2-11-6)8-3-12-5/h4-6,8H,1-3H2,(H,9,10)
InChIKeyHUDDPAXRUPFLEC-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.83
Rot. Bonds1

About 3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid

3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid (PubChem CID 175984753) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid
PubChem CID175984753
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)C1CC2OCNC2CO1
InChIInChI=1S/C7H11NO4/c9-7(10)6-1-5-4(2-11-6)8-3-12-5/h4-6,8H,1-3H2,(H,9,10)
InChIKeyHUDDPAXRUPFLEC-UHFFFAOYSA-N
XLogP-0.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid with MolForge

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Related Compounds

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dipotassium;oxirane-2-carboxylic acid;dihydroxide
CID 174960947
(2S,4R)-4-methoxycarbonyloxolane-2-carboxylic acid
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CID 167111435
[(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate
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4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
The IUPAC name of 3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid (CID 175984753) is 3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for 3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for 3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid is O=C(O)C1CC2OCNC2CO1.
What is the InChIKey of 3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
The InChIKey is HUDDPAXRUPFLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c9-7(10)6-1-5-4(2-11-6)8-3-12-5/h4-6,8H,1-3H2,(H,9,10).
What are the key properties of 3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of -0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,6,7,7a-hexahydro-2H-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 175984753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).