(3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid

C8H10O8 — CID 175015440

IUPAC(3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid
SMILESO=C(O)[C@]12OC[C@](O)(C(=O)O)[C@H]1OC[C@@H]2O
InChIInChI=1S/C8H10O8/c9-3-1-15-4-7(14,5(10)11)2-16-8(3,4)6(12)13/h3-4,9,14H,1-2H2,(H,10,11)(H,12,13)/t3-,4+,7+,8+/m0/s1
InChIKeyLUSJDXUSNWXYRC-HKCMQXRFSA-N
MW234.16 g/mol
LogP-2.58
Rot. Bonds2

About (3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid

(3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid (PubChem CID 175015440) has the molecular formula C8H10O8 and a molecular weight of 234.16 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid
PubChem CID175015440
Molecular FormulaC8H10O8
Molecular Weight234.16 g/mol
Exact Mass234.04
IUPAC Name(3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid
SMILESO=C(O)[C@]12OC[C@](O)(C(=O)O)[C@H]1OC[C@@H]2O
InChIInChI=1S/C8H10O8/c9-3-1-15-4-7(14,5(10)11)2-16-8(3,4)6(12)13/h3-4,9,14H,1-2H2,(H,10,11)(H,12,13)/t3-,4+,7+,8+/m0/s1
InChIKeyLUSJDXUSNWXYRC-HKCMQXRFSA-N
XLogP-2.58
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 5-2.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid?
The IUPAC name of (3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid (CID 175015440) is (3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid.
What is the SMILES notation for (3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid?
The canonical SMILES for (3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid is O=C(O)[C@]12OC[C@](O)(C(=O)O)[C@H]1OC[C@@H]2O.
What is the InChIKey of (3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid?
The InChIKey is LUSJDXUSNWXYRC-HKCMQXRFSA-N. The full InChI is InChI=1S/C8H10O8/c9-3-1-15-4-7(14,5(10)11)2-16-8(3,4)6(12)13/h3-4,9,14H,1-2H2,(H,10,11)(H,12,13)/t3-,4+,7+,8+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid?
(3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid has a molecular weight of 234.16 g/mol, XLogP of -2.58, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3,6-dihydroxy-2,3,5,6a-tetrahydrofuro[3,2-b]furan-3a,6-dicarboxylic acid is sourced from PubChem (CID 175015440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).