(2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid

C7H8O5 — CID 101378285

IUPAC(2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid
SMILESO=C1C[C@@H]2C[C@H](C(=O)O)O[C@@H]2O1
InChIInChI=1S/C7H8O5/c8-5-2-3-1-4(6(9)10)11-7(3)12-5/h3-4,7H,1-2H2,(H,9,10)/t3-,4+,7+/m0/s1
InChIKeyUFXYBTONYQOFKY-PJVAAEDRSA-N
MW172.14 g/mol
LogP-0.25
Rot. Bonds1

About (2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid

(2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid (PubChem CID 101378285) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is (2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid
PubChem CID101378285
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name(2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid
SMILESO=C1C[C@@H]2C[C@H](C(=O)O)O[C@@H]2O1
InChIInChI=1S/C7H8O5/c8-5-2-3-1-4(6(9)10)11-7(3)12-5/h3-4,7H,1-2H2,(H,9,10)/t3-,4+,7+/m0/s1
InChIKeyUFXYBTONYQOFKY-PJVAAEDRSA-N
XLogP-0.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid?
The IUPAC name of (2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid (CID 101378285) is (2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid.
What is the SMILES notation for (2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid?
The canonical SMILES for (2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid is O=C1C[C@@H]2C[C@H](C(=O)O)O[C@@H]2O1.
What is the InChIKey of (2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid?
The InChIKey is UFXYBTONYQOFKY-PJVAAEDRSA-N. The full InChI is InChI=1S/C7H8O5/c8-5-2-3-1-4(6(9)10)11-7(3)12-5/h3-4,7H,1-2H2,(H,9,10)/t3-,4+,7+/m0/s1.
What are the key properties of (2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid?
(2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid has a molecular weight of 172.14 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-carboxylic acid is sourced from PubChem (CID 101378285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).