tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate

C17H20O10 — CID 139246446

IUPACtetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)C2CC1C(C(=O)OC)=C(O)C2C(=O)OC
InChIInChI=1S/C17H20O10/c1-24-14(20)8-6-5-7(10(12(8)18)16(22)26-3)11(17(23)27-4)13(19)9(6)15(21)25-2/h6-9,18-19H,5H2,1-4H3
InChIKeyMXSXWJRLWRXKGE-UHFFFAOYSA-N
MW384.34 g/mol
LogP0.18
Rot. Bonds4

About tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate

tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate (PubChem CID 139246446) has the molecular formula C17H20O10 and a molecular weight of 384.34 g/mol. Its IUPAC name is tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate
PubChem CID139246446
Molecular FormulaC17H20O10
Molecular Weight384.34 g/mol
Exact Mass384.11
IUPAC Nametetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)C2CC1C(C(=O)OC)=C(O)C2C(=O)OC
InChIInChI=1S/C17H20O10/c1-24-14(20)8-6-5-7(10(12(8)18)16(22)26-3)11(17(23)27-4)13(19)9(6)15(21)25-2/h6-9,18-19H,5H2,1-4H3
InChIKeyMXSXWJRLWRXKGE-UHFFFAOYSA-N
XLogP0.18
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 ≤ 50.18
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
(1S,4R,5S,6R,7R,9S)-7-butyl-3,5-dihydroxy-4,6-bis(methoxycarbonyl)-2-(2-methylpropoxycarbonyl)bicyclo[3.3.1]non-2-ene-9-carboxylic acid
CID 172441251
(1S,4R,5S,6R,7R,9S)-7-butyl-3,5-dihydroxy-2,4,6-tris(2-methylpropoxycarbonyl)bicyclo[3.3.1]non-2-ene-9-carboxylic acid
CID 172444907
(1S,4R,5S,6R,7R,9S)-3,5-dihydroxy-7-methyl-2,4,6-tris(2-methylpropoxycarbonyl)bicyclo[3.3.1]non-2-ene-9-carboxylic acid
CID 172471727
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
(1S,4R,5S,6R,7R,9S)-7-butyl-3,5-dihydroxy-2,4,6-tris(methoxycarbonyl)bicyclo[3.3.1]non-2-ene-9-carboxylic acid
CID 172441820
(1S,4R,5S,6R,7R,9S)-7-butyl-3,5-dihydroxy-4-methoxycarbonyl-2,6-bis(2-methylpropoxycarbonyl)bicyclo[3.3.1]non-2-ene-9-carboxylic acid
CID 172458318
(1S,4R,5S,6R,7R,9S)-3,5-dihydroxy-2,4,6-tris(methoxycarbonyl)-7-methylbicyclo[3.3.1]non-2-ene-9-carboxylic acid
CID 172464197
tetramethyl (1S,3aR,4S,6aR)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 101934532
tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
CID 54681656
tetramethyl (1R,5R,6S,7R,9S)-3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
CID 54681657

Frequently Asked Questions

What is the IUPAC name of tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate?
The IUPAC name of tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate (CID 139246446) is tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate.
What is the SMILES notation for tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate?
The canonical SMILES for tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate is COC(=O)C1=C(O)C(C(=O)OC)C2CC1C(C(=O)OC)=C(O)C2C(=O)OC.
What is the InChIKey of tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate?
The InChIKey is MXSXWJRLWRXKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O10/c1-24-14(20)8-6-5-7(10(12(8)18)16(22)26-3)11(17(23)27-4)13(19)9(6)15(21)25-2/h6-9,18-19H,5H2,1-4H3.
What are the key properties of tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate?
tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate has a molecular weight of 384.34 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,7-diene-2,4,6,8-tetracarboxylate is sourced from PubChem (CID 139246446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).