[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium

C34H27O10V- — CID 178054484

IUPAC[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium
SMILESO=C(O)c1ccc(OC(=O)c2cc[c-]cc2)cc1.O=C(Oc1ccc(C(=O)OC2CO[C@@H]3CCO[C@H]23)cc1)c1ccccc1.[V]
InChIInChI=1S/C20H18O6.C14H9O4.V/c21-19(13-4-2-1-3-5-13)25-15-8-6-14(7-9-15)20(22)26-17-12-24-16-10-11-23-18(16)17;15-13(16)10-6-8-12(9-7-10)18-14(17)11-4-2-1-3-5-11;/h1-9,16-18H,10-12H2;2-9H,(H,15,16);/q;-1;/t16-,17?,18+;;/m1../s1
InChIKeyWRJATCHJFOHROR-XTEPDJILSA-N
MW646.52 g/mol
LogP5.02
Rot. Bonds7

About [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium

[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium (PubChem CID 178054484) has the molecular formula C34H27O10V- and a molecular weight of 646.52 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium
PubChem CID178054484
Molecular FormulaC34H27O10V-
Molecular Weight646.52 g/mol
Exact Mass646.10
IUPAC Name[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium
SMILESO=C(O)c1ccc(OC(=O)c2cc[c-]cc2)cc1.O=C(Oc1ccc(C(=O)OC2CO[C@@H]3CCO[C@H]23)cc1)c1ccccc1.[V]
InChIInChI=1S/C20H18O6.C14H9O4.V/c21-19(13-4-2-1-3-5-13)25-15-8-6-14(7-9-15)20(22)26-17-12-24-16-10-11-23-18(16)17;15-13(16)10-6-8-12(9-7-10)18-14(17)11-4-2-1-3-5-11;/h1-9,16-18H,10-12H2;2-9H,(H,15,16);/q;-1;/t16-,17?,18+;;/m1../s1
InChIKeyWRJATCHJFOHROR-XTEPDJILSA-N
XLogP5.02
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium with MolForge

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Related Compounds

1,3-Bis(4-carboxyphenoxy)propane
CID 68610
4-(2-Phenoxyethoxy)benzoic acid
CID 274547
4,4'-(1,2-Ethanediylbis(oxy))bisbenzoic acid
CID 77358
4-Cyclohexyloxybenzoic acid
CID 67317
Benzoic acid, 4-(phenylmethoxy)-, phenylmethyl ester
CID 91863
Benzyl benzoyloxybenzoate
CID 734597
Verimol A
CID 45360336
Poly(1,3-bis(4-carboxyhydroxy)hexane anhydride)
CID 194724
1,10-Bis(4-carboxyphenoxy)decane
CID 400760
4-(4-Phenylbutoxy)benzoic Acid
CID 11043825
4-[2-Oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid
CID 10096528
rac-(E)-{2-(Hydroxymethyl)-4-[(4-methoxyphenyl)methylene]-5-oxo-1-2,3-dihydrofuryl}methyl 4-methoxybenzoate
CID 25053469

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium?
The IUPAC name of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium (CID 178054484) is [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium?
The canonical SMILES for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium is O=C(O)c1ccc(OC(=O)c2cc[c-]cc2)cc1.O=C(Oc1ccc(C(=O)OC2CO[C@@H]3CCO[C@H]23)cc1)c1ccccc1.[V].
What is the InChIKey of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium?
The InChIKey is WRJATCHJFOHROR-XTEPDJILSA-N. The full InChI is InChI=1S/C20H18O6.C14H9O4.V/c21-19(13-4-2-1-3-5-13)25-15-8-6-14(7-9-15)20(22)26-17-12-24-16-10-11-23-18(16)17;15-13(16)10-6-8-12(9-7-10)18-14(17)11-4-2-1-3-5-11;/h1-9,16-18H,10-12H2;2-9H,(H,15,16);/q;-1;/t16-,17?,18+;;/m1../s1.
What are the key properties of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium?
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium has a molecular weight of 646.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium is sourced from PubChem (CID 178054484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).