2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid

C14H14O8 — CID 174610946

IUPAC2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)c1
InChIInChI=1S/C14H14O8/c15-9-4-21-11-10(9)22-5-14(11,20)8-3-6(12(16)17)1-2-7(8)13(18)19/h1-3,9-11,15,20H,4-5H2,(H,16,17)(H,18,19)/t9-,10-,11+,14+/m1/s1
InChIKeyWUUFOTGVDFXWIC-PUHVVEEASA-N
MW310.26 g/mol
LogP-0.57
Rot. Bonds3

About 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid

2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid (PubChem CID 174610946) has the molecular formula C14H14O8 and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid.

Molecular Properties

Compound Name2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid
PubChem CID174610946
Molecular FormulaC14H14O8
Molecular Weight310.26 g/mol
Exact Mass310.07
IUPAC Name2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)c1
InChIInChI=1S/C14H14O8/c15-9-4-21-11-10(9)22-5-14(11,20)8-3-6(12(16)17)1-2-7(8)13(18)19/h1-3,9-11,15,20H,4-5H2,(H,16,17)(H,18,19)/t9-,10-,11+,14+/m1/s1
InChIKeyWUUFOTGVDFXWIC-PUHVVEEASA-N
XLogP-0.57
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-tert-butylcyclopropyl)terephthalic acid
CID 67914061
(3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 175288153
2-hydroxy-1,1,3,3-tetramethylbenzo[f]isoindole-6-carboxylic acid
CID 71160053
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid
CID 20727104
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
2-cyclopentylterephthalic acid
CID 174865784
9-hydroxy-9-(oxan-4-yl)fluorene-2-carboxylic acid
CID 23151723

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid?
The IUPAC name of 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid (CID 174610946) is 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid.
What is the SMILES notation for 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid?
The canonical SMILES for 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid is O=C(O)c1ccc(C(=O)O)c([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)c1.
What is the InChIKey of 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid?
The InChIKey is WUUFOTGVDFXWIC-PUHVVEEASA-N. The full InChI is InChI=1S/C14H14O8/c15-9-4-21-11-10(9)22-5-14(11,20)8-3-6(12(16)17)1-2-7(8)13(18)19/h1-3,9-11,15,20H,4-5H2,(H,16,17)(H,18,19)/t9-,10-,11+,14+/m1/s1.
What are the key properties of 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid?
2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid has a molecular weight of 310.26 g/mol, XLogP of -0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid is sourced from PubChem (CID 174610946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).