1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate

C17H19O10- — CID 134113938

IUPAC1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate
SMILESCOC(=O)C1=C([O-])C2(C(=O)OC)CC(C(=O)OC)C(=O)C(C(=O)OC)(C1)C2
InChIInChI=1S/C17H20O10/c1-24-12(20)8-5-16(14(22)26-3)7-17(10(8)18,15(23)27-4)6-9(11(16)19)13(21)25-2/h8,19H,5-7H2,1-4H3/p-1
InChIKeyYWXGHATYXODUOJ-UHFFFAOYSA-M
MW383.33 g/mol
LogP-1.35
Rot. Bonds4

About 1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate

1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate (PubChem CID 134113938) has the molecular formula C17H19O10- and a molecular weight of 383.33 g/mol. Its IUPAC name is 1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate.

Molecular Properties

Compound Name1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate
PubChem CID134113938
Molecular FormulaC17H19O10-
Molecular Weight383.33 g/mol
Exact Mass383.10
IUPAC Name1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate
SMILESCOC(=O)C1=C([O-])C2(C(=O)OC)CC(C(=O)OC)C(=O)C(C(=O)OC)(C1)C2
InChIInChI=1S/C17H20O10/c1-24-12(20)8-5-16(14(22)26-3)7-17(10(8)18,15(23)27-4)6-9(11(16)19)13(21)25-2/h8,19H,5-7H2,1-4H3/p-1
InChIKeyYWXGHATYXODUOJ-UHFFFAOYSA-M
XLogP-1.35
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
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'}

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Related Compounds

2,6-Dihydroxy-3,7-di(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid
CID 54684636
Tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
CID 54682539
Dimethyl 3-hydroxy-9,9-dimethyl-7-oxo-bicyclo[3.3.1]non-3-ene-2,4-dicarboxylate
CID 54686209
methyl (1S,3R,5R)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate
CID 49859032
Hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate
CID 53343485
methyl (1R,3R,5R)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate
CID 135069612
Methyl 2,5-dimethyl-7-methylidene-4,9-dioxo-1-prop-2-enylbicyclo[3.3.1]non-2-ene-3-carboxylate
CID 135069971
Cyclohexanone-2,4,4,6-tetramethylester
CID 139055945
Tetramethyl 1-methyl-2-oxo-6-hydroxybicyclo(1.3.3)nonane-1,3,5,7-tetracarboxylate
CID 139180900
Methyl 6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate
CID 74338998
methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate
CID 90661961
methyl (3R,5R)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate
CID 24867733

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate?
The IUPAC name of 1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate (CID 134113938) is 1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate.
What is the SMILES notation for 1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate?
The canonical SMILES for 1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate is COC(=O)C1=C([O-])C2(C(=O)OC)CC(C(=O)OC)C(=O)C(C(=O)OC)(C1)C2.
What is the InChIKey of 1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate?
The InChIKey is YWXGHATYXODUOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20O10/c1-24-12(20)8-5-16(14(22)26-3)7-17(10(8)18,15(23)27-4)6-9(11(16)19)13(21)25-2/h8,19H,5-7H2,1-4H3/p-1.
What are the key properties of 1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate?
1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate has a molecular weight of 383.33 g/mol, XLogP of -1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate is sourced from PubChem (CID 134113938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).