(3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid

C26H30O13 — CID 161022989

IUPAC(3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)cc1.O=C(O[C@H]1COC2C1OC[C@@H]2O)c1ccc(O)cc1.O[C@H]1COC2C1OC[C@@H]2O
InChIInChI=1S/C13H14O6.C7H6O3.C6H10O4/c14-8-3-1-7(2-4-8)13(16)19-10-6-18-11-9(15)5-17-12(10)11;8-6-3-1-5(2-4-6)7(9)10;7-3-1-9-6-4(8)2-10-5(3)6/h1-4,9-12,14-15H,5-6H2;1-4,8H,(H,9,10);3-8H,1-2H2/t9-,10-,11?,12?;;3-,4-,5?,6?/m0.0/s1
InChIKeyTYPSMGDTQMEIAG-ZJCLBYGASA-N
MW550.51 g/mol
LogP-0.33
Rot. Bonds3

About (3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid

(3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid (PubChem CID 161022989) has the molecular formula C26H30O13 and a molecular weight of 550.51 g/mol. Its IUPAC name is (3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid.

Molecular Properties

Compound Name(3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid
PubChem CID161022989
Molecular FormulaC26H30O13
Molecular Weight550.51 g/mol
Exact Mass550.17
IUPAC Name(3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)cc1.O=C(O[C@H]1COC2C1OC[C@@H]2O)c1ccc(O)cc1.O[C@H]1COC2C1OC[C@@H]2O
InChIInChI=1S/C13H14O6.C7H6O3.C6H10O4/c14-8-3-1-7(2-4-8)13(16)19-10-6-18-11-9(15)5-17-12(10)11;8-6-3-1-5(2-4-6)7(9)10;7-3-1-9-6-4(8)2-10-5(3)6/h1-4,9-12,14-15H,5-6H2;1-4,8H,(H,9,10);3-8H,1-2H2/t9-,10-,11?,12?;;3-,4-,5?,6?/m0.0/s1
InChIKeyTYPSMGDTQMEIAG-ZJCLBYGASA-N
XLogP-0.33
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid with MolForge

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Related Compounds

(3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 159467219
[(3S,3aS,6R,6aS)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 126970021
[(3R,6R)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 58232640
[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 70973267
3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid
CID 20727104
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane
CID 160544734
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-cyanobenzoate;4-isocyanobenzoic acid;[(3S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-cyanobenzoate
CID 91005425

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid?
The IUPAC name of (3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid (CID 161022989) is (3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid.
What is the SMILES notation for (3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid?
The canonical SMILES for (3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid is O=C(O)c1ccc(O)cc1.O=C(O[C@H]1COC2C1OC[C@@H]2O)c1ccc(O)cc1.O[C@H]1COC2C1OC[C@@H]2O.
What is the InChIKey of (3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid?
The InChIKey is TYPSMGDTQMEIAG-ZJCLBYGASA-N. The full InChI is InChI=1S/C13H14O6.C7H6O3.C6H10O4/c14-8-3-1-7(2-4-8)13(16)19-10-6-18-11-9(15)5-17-12(10)11;8-6-3-1-5(2-4-6)7(9)10;7-3-1-9-6-4(8)2-10-5(3)6/h1-4,9-12,14-15H,5-6H2;1-4,8H,(H,9,10);3-8H,1-2H2/t9-,10-,11?,12?;;3-,4-,5?,6?/m0.0/s1.
What are the key properties of (3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid?
(3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid has a molecular weight of 550.51 g/mol, XLogP of -0.33, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid is sourced from PubChem (CID 161022989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).