tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate

C17H20O10 — CID 54706745

IUPACtetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@]2(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/h18-19H,5-7H2,1-4H3/t16-,17-/m0/s1
InChIKeyRTOPVTVAOFUQAH-IRXDYDNUSA-N
MW384.34 g/mol
LogP0.47
Rot. Bonds4

About tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate

tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate (PubChem CID 54706745) has the molecular formula C17H20O10 and a molecular weight of 384.34 g/mol. Its IUPAC name is tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
PubChem CID54706745
Molecular FormulaC17H20O10
Molecular Weight384.34 g/mol
Exact Mass384.11
IUPAC Nametetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@]2(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/h18-19H,5-7H2,1-4H3/t16-,17-/m0/s1
InChIKeyRTOPVTVAOFUQAH-IRXDYDNUSA-N
XLogP0.47
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
Tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
CID 54677076
dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate
CID 11197342
Cyclohexanone-2,4,4,6-tetramethylester
CID 139055945
Tetramethyl cis,cis-3,7-dihydroxy-1,5-dimethylbicyclo[3.3.0]octa-2,6-diene-2,4-exo,6,8-exo-tetracarboxylate
CID 139060408
Tetramethyl 1-methyl-2-oxo-6-hydroxybicyclo(1.3.3)nonane-1,3,5,7-tetracarboxylate
CID 139180900
Tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate
CID 139246446
O3,O6-diethyl O1,O4-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
CID 54707719
sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
CID 54723288
3,8-Dihydroxybicyclo[3.3.1]nona-1(8),3-diene-2,4,6,9-tetracarboxylic acid, tetramethyl ester
CID 54687230

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate?
The IUPAC name of tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate (CID 54706745) is tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate.
What is the SMILES notation for tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate?
The canonical SMILES for tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate is COC(=O)C1=C(O)[C@]2(C(=O)OC)CC(C(=O)OC)=C(O)[C@](C(=O)OC)(C1)C2.
What is the InChIKey of tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate?
The InChIKey is RTOPVTVAOFUQAH-IRXDYDNUSA-N. 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/h18-19H,5-7H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate?
tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate has a molecular weight of 384.34 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 54706745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).