tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate

C36H44O20 — CID 139180900

IUPACtetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@@]2(C(=O)OC)C[C@@](C)(C(=O)OC)C(=O)[C@@](C(=O)OC)(C1)C2.COC(=O)C1=C(O)[C@@]2(C(=O)OC)C[C@@](C)(C(=O)OC)C(=O)[C@@](C(=O)OC)(C1)C2
InChIInChI=1S/2C18H22O10/c2*1-16(13(22)26-3)7-18(15(24)28-5)8-17(12(16)21,14(23)27-4)6-9(10(18)19)11(20)25-2/h2*19H,6-8H2,1-5H3/t2*16-,17-,18-/m11/s1
InChIKeyPIBSPZQOWGNBCA-PNSJPDGBSA-N
MW796.73 g/mol
LogP0.47
Rot. Bonds8

About tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate

tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate (PubChem CID 139180900) has the molecular formula C36H44O20 and a molecular weight of 796.73 g/mol. Its IUPAC name is tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate
PubChem CID139180900
Molecular FormulaC36H44O20
Molecular Weight796.73 g/mol
Exact Mass796.24
IUPAC Nametetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@@]2(C(=O)OC)C[C@@](C)(C(=O)OC)C(=O)[C@@](C(=O)OC)(C1)C2.COC(=O)C1=C(O)[C@@]2(C(=O)OC)C[C@@](C)(C(=O)OC)C(=O)[C@@](C(=O)OC)(C1)C2
InChIInChI=1S/2C18H22O10/c2*1-16(13(22)26-3)7-18(15(24)28-5)8-17(12(16)21,14(23)27-4)6-9(10(18)19)11(20)25-2/h2*19H,6-8H2,1-5H3/t2*16-,17-,18-/m11/s1
InChIKeyPIBSPZQOWGNBCA-PNSJPDGBSA-N
XLogP0.47
TPSA285.00 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.73
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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
tetramethyl (1R,5R)-2-hydroxy-6-methylbicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
CID 54688691
(1r,5r)-Tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
CID 54686420
Tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate, 98%
CID 54706745
(1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid
CID 54741888
dimethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-3,7-dicarboxylate
CID 54741889
(1R,5R)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid
CID 54742276
tetramethyl (1S,5S,7S)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate
CID 54746501
(1R,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid
CID 98073795
tetramethyl (1R,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
CID 98107978
1,3,5,7-Tetrakis(methoxycarbonyl)-6-oxobicyclo[3.3.1]non-2-en-2-olate
CID 134113938

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate?
The IUPAC name of tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate (CID 139180900) is tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate is COC(=O)C1=C(O)[C@@]2(C(=O)OC)C[C@@](C)(C(=O)OC)C(=O)[C@@](C(=O)OC)(C1)C2.COC(=O)C1=C(O)[C@@]2(C(=O)OC)C[C@@](C)(C(=O)OC)C(=O)[C@@](C(=O)OC)(C1)C2.
What is the InChIKey of tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate?
The InChIKey is PIBSPZQOWGNBCA-PNSJPDGBSA-N. The full InChI is InChI=1S/2C18H22O10/c2*1-16(13(22)26-3)7-18(15(24)28-5)8-17(12(16)21,14(23)27-4)6-9(10(18)19)11(20)25-2/h2*19H,6-8H2,1-5H3/t2*16-,17-,18-/m11/s1.
What are the key properties of tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate?
tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate has a molecular weight of 796.73 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,5R,7R)-2-hydroxy-7-methyl-6-oxobicyclo[3.3.1]non-2-ene-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 139180900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).