sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C40H34N3NaO17 — CID 158432851

IUPACsodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C([O-])C1/C(=C/CO)OC2CC(=O)N21.O=C1OC(C(=O)C2/C(=C/CO)OC3CC(=O)N32)c2ccccc21.O=C1OC(C(=O)C2/C(=C/CO)OC3CC(=O)N32)c2ccccc21.[Na+]
InChIInChI=1S/2C16H13NO6.C8H9NO5.Na/c2*18-6-5-10-13(17-11(19)7-12(17)22-10)14(20)15-8-3-1-2-4-9(8)16(21)23-15;10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h2*1-5,12-13,15,18H,6-7H2;1,6-7,10H,2-3H2,(H,12,13);/q;;;+1/p-1/b2*10-5-;4-1-;
InChIKeyHBWHAHFUMNJDOD-DPCBNTLYSA-M
MW851.71 g/mol
LogP-4.83
Rot. Bonds8

About sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 158432851) has the molecular formula C40H34N3NaO17 and a molecular weight of 851.71 g/mol. Its IUPAC name is sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID158432851
Molecular FormulaC40H34N3NaO17
Molecular Weight851.71 g/mol
Exact Mass851.18
IUPAC Namesodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C([O-])C1/C(=C/CO)OC2CC(=O)N21.O=C1OC(C(=O)C2/C(=C/CO)OC3CC(=O)N32)c2ccccc21.O=C1OC(C(=O)C2/C(=C/CO)OC3CC(=O)N32)c2ccccc21.[Na+]
InChIInChI=1S/2C16H13NO6.C8H9NO5.Na/c2*18-6-5-10-13(17-11(19)7-12(17)22-10)14(20)15-8-3-1-2-4-9(8)16(21)23-15;10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h2*1-5,12-13,15,18H,6-7H2;1,6-7,10H,2-3H2,(H,12,13);/q;;;+1/p-1/b2*10-5-;4-1-;
InChIKeyHBWHAHFUMNJDOD-DPCBNTLYSA-M
XLogP-4.83
TPSA276.18 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.71
LogP ≤ 5-4.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 158432851) is sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C([O-])C1/C(=C/CO)OC2CC(=O)N21.O=C1OC(C(=O)C2/C(=C/CO)OC3CC(=O)N32)c2ccccc21.O=C1OC(C(=O)C2/C(=C/CO)OC3CC(=O)N32)c2ccccc21.[Na+].
What is the InChIKey of sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is HBWHAHFUMNJDOD-DPCBNTLYSA-M. The full InChI is InChI=1S/2C16H13NO6.C8H9NO5.Na/c2*18-6-5-10-13(17-11(19)7-12(17)22-10)14(20)15-8-3-1-2-4-9(8)16(21)23-15;10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h2*1-5,12-13,15,18H,6-7H2;1,6-7,10H,2-3H2,(H,12,13);/q;;;+1/p-1/b2*10-5-;4-1-;.
What are the key properties of sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 851.71 g/mol, XLogP of -4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 158432851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).