(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid

C7H10O5 — CID 78427034

IUPAC(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid
SMILESO=C(O)[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C7H10O5/c8-4-2-12-5-3(7(9)10)1-11-6(4)5/h3-6,8H,1-2H2,(H,9,10)/t3-,4+,5-,6-/m1/s1
InChIKeyFHQWMFQFLAAEDD-JGWLITMVSA-N
MW174.15 g/mol
LogP-1.15
Rot. Bonds1

About (3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid

(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid (PubChem CID 78427034) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid.

Molecular Properties

Compound Name(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid
PubChem CID78427034
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid
SMILESO=C(O)[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C7H10O5/c8-4-2-12-5-3(7(9)10)1-11-6(4)5/h3-6,8H,1-2H2,(H,9,10)/t3-,4+,5-,6-/m1/s1
InChIKeyFHQWMFQFLAAEDD-JGWLITMVSA-N
XLogP-1.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid?
The IUPAC name of (3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid (CID 78427034) is (3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid.
What is the SMILES notation for (3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid?
The canonical SMILES for (3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid is O=C(O)[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of (3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid?
The InChIKey is FHQWMFQFLAAEDD-JGWLITMVSA-N. The full InChI is InChI=1S/C7H10O5/c8-4-2-12-5-3(7(9)10)1-11-6(4)5/h3-6,8H,1-2H2,(H,9,10)/t3-,4+,5-,6-/m1/s1.
What are the key properties of (3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid?
(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid has a molecular weight of 174.15 g/mol, XLogP of -1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid is sourced from PubChem (CID 78427034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).