sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate

C16H16NaO10 — CID 126960151

IUPAC—
SMILESCOC(=O)C1=C(O)C(C(=O)OC)C2C1=C(C(=O)OC)C(=O)C2C(=O)OC.[Na]
InChIInChI=1S/C16H16O10.Na/c1-23-13(19)7-5-6(9(11(7)17)15(21)25-3)10(16(22)26-4)12(18)8(5)14(20)24-2;/h5,7-8,17H,1-4H3;
InChIKeyKHJVQRMDSLXULE-UHFFFAOYSA-N
MW391.28 g/mol
LogP-1.15
Rot. Bonds4

About sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate

sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate (PubChem CID 126960151) has the molecular formula C16H16NaO10 and a molecular weight of 391.28 g/mol.

Molecular Properties

Compound Namesodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate
PubChem CID126960151
Molecular FormulaC16H16NaO10
Molecular Weight391.28 g/mol
Exact Mass391.06
IUPAC Name—
SMILESCOC(=O)C1=C(O)C(C(=O)OC)C2C1=C(C(=O)OC)C(=O)C2C(=O)OC.[Na]
InChIInChI=1S/C16H16O10.Na/c1-23-13(19)7-5-6(9(11(7)17)15(21)25-3)10(16(22)26-4)12(18)8(5)14(20)24-2;/h5,7-8,17H,1-4H3;
InChIKeyKHJVQRMDSLXULE-UHFFFAOYSA-N
XLogP-1.15
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate
CID 92642845
tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
CID 54688699
tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 90732237
methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate
CID 101063156
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3015856
tetramethyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate
CID 117071054
methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate
CID 13293789
trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
CID 132820007
dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate
CID 54690705
dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124925345
4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
CID 121340104

Frequently Asked Questions

What is the IUPAC name of sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate?
The IUPAC name of sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate (CID 126960151) is not available.
What is the SMILES notation for sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate?
The canonical SMILES for sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate is COC(=O)C1=C(O)C(C(=O)OC)C2C1=C(C(=O)OC)C(=O)C2C(=O)OC.[Na].
What is the InChIKey of sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate?
The InChIKey is KHJVQRMDSLXULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O10.Na/c1-23-13(19)7-5-6(9(11(7)17)15(21)25-3)10(16(22)26-4)12(18)8(5)14(20)24-2;/h5,7-8,17H,1-4H3;.
What are the key properties of sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate?
sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate has a molecular weight of 391.28 g/mol, XLogP of -1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate is sourced from PubChem (CID 126960151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).