(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

C37H33N3O11 — CID 91005425

IUPAC(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
SMILESC[C@H]1COC2C(OC(=O)c3ccc(C#N)cc3)COC21.N#Cc1ccc(C(=O)OC2COC3C(O)COC23)cc1.[C-]#[N+]c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15NO4.C14H13NO5.C8H5NO2/c1-9-7-18-14-12(8-19-13(9)14)20-15(17)11-4-2-10(6-16)3-5-11;15-5-8-1-3-9(4-2-8)14(17)20-11-7-19-12-10(16)6-18-13(11)12;1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9,12-14H,7-8H2,1H3;1-4,10-13,16H,6-7H2;2-5H,(H,10,11)/t9-,12?,13?,14?;;/m0../s1
InChIKeyJDRXRJLJSDQVHS-AQDADSJVSA-N
MW695.68 g/mol
LogP3.70
Rot. Bonds5

About (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

(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 (PubChem CID 91005425) has the molecular formula C37H33N3O11 and a molecular weight of 695.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91005425
Molecular FormulaC37H33N3O11
Molecular Weight695.68 g/mol
Exact Mass695.21
IUPAC Name(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
SMILESC[C@H]1COC2C(OC(=O)c3ccc(C#N)cc3)COC21.N#Cc1ccc(C(=O)OC2COC3C(O)COC23)cc1.[C-]#[N+]c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15NO4.C14H13NO5.C8H5NO2/c1-9-7-18-14-12(8-19-13(9)14)20-15(17)11-4-2-10(6-16)3-5-11;15-5-8-1-3-9(4-2-8)14(17)20-11-7-19-12-10(16)6-18-13(11)12;1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9,12-14H,7-8H2,1H3;1-4,10-13,16H,6-7H2;2-5H,(H,10,11)/t9-,12?,13?,14?;;/m0../s1
InChIKeyJDRXRJLJSDQVHS-AQDADSJVSA-N
XLogP3.70
TPSA198.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.68
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate
CID 20663401
1-O-methyl 4-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) benzene-1,4-dicarboxylate
CID 154593408
(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
[4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 58960602
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)-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,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(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)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
4-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-but-2-enedioate
CID 122693415

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1COC2C(OC(=O)c3ccc(C#N)cc3)COC21.N#Cc1ccc(C(=O)OC2COC3C(O)COC23)cc1.[C-]#[N+]c1ccc(C(=O)O)cc1.
What is the InChIKey of (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?
The InChIKey is JDRXRJLJSDQVHS-AQDADSJVSA-N. The full InChI is InChI=1S/C15H15NO4.C14H13NO5.C8H5NO2/c1-9-7-18-14-12(8-19-13(9)14)20-15(17)11-4-2-10(6-16)3-5-11;15-5-8-1-3-9(4-2-8)14(17)20-11-7-19-12-10(16)6-18-13(11)12;1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9,12-14H,7-8H2,1H3;1-4,10-13,16H,6-7H2;2-5H,(H,10,11)/t9-,12?,13?,14?;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 695.68 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91005425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).