tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate

C19H22O8 — CID 134941321

IUPACtetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C3CCC(C3)[C@@H]2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H22O8/c1-24-16(20)12-10-8-5-6-9(7-8)11(10)13(17(21)25-2)15(19(23)27-4)14(12)18(22)26-3/h8-11H,5-7H2,1-4H3/t8?,9?,10-,11+
InChIKeySSFXKFLWIZKXTC-HWACXVBKSA-N
MW378.38 g/mol
LogP0.95
Rot. Bonds4

About tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate

tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate (PubChem CID 134941321) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
PubChem CID134941321
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Nametetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C3CCC(C3)[C@@H]2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H22O8/c1-24-16(20)12-10-8-5-6-9(7-8)11(10)13(17(21)25-2)15(19(23)27-4)14(12)18(22)26-3/h8-11H,5-7H2,1-4H3/t8?,9?,10-,11+
InChIKeySSFXKFLWIZKXTC-HWACXVBKSA-N
XLogP0.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176632
methyl (1R,2S,5R,6S)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 10856315
methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176617
methyl 4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 73067038
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid
CID 121221009
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 160697339
methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate
CID 102467612
ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135069663
dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate
CID 98158891
methyl 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 50904632
methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 6595687

Frequently Asked Questions

What is the IUPAC name of tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate?
The IUPAC name of tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate (CID 134941321) is tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate?
The canonical SMILES for tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C3CCC(C3)[C@@H]2C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate?
The InChIKey is SSFXKFLWIZKXTC-HWACXVBKSA-N. The full InChI is InChI=1S/C19H22O8/c1-24-16(20)12-10-8-5-6-9(7-8)11(10)13(17(21)25-2)15(19(23)27-4)14(12)18(22)26-3/h8-11H,5-7H2,1-4H3/t8?,9?,10-,11+.
What are the key properties of tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate?
tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate has a molecular weight of 378.38 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate is sourced from PubChem (CID 134941321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).