dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate

C34H36O8 — CID 139041662

IUPACdimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
SMILESC=C1[C@@H]2Cc3ccccc3[C@H]1C(C(=O)OC)(C(=O)OC)C2.C=C1[C@H]2Cc3ccccc3[C@@H]1C(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/2C17H18O4/c2*1-10-12-8-11-6-4-5-7-13(11)14(10)17(9-12,15(18)20-2)16(19)21-3/h2*4-7,12,14H,1,8-9H2,2-3H3/t2*12-,14+/m10/s1
InChIKeyGDFNOBBUZKXWMH-GJSFELMDSA-N
MW572.65 g/mol
LogP4.47
Rot. Bonds4

About dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate

dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate (PubChem CID 139041662) has the molecular formula C34H36O8 and a molecular weight of 572.65 g/mol. Its IUPAC name is dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
PubChem CID139041662
Molecular FormulaC34H36O8
Molecular Weight572.65 g/mol
Exact Mass572.24
IUPAC Namedimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
SMILESC=C1[C@@H]2Cc3ccccc3[C@H]1C(C(=O)OC)(C(=O)OC)C2.C=C1[C@H]2Cc3ccccc3[C@@H]1C(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/2C17H18O4/c2*1-10-12-8-11-6-4-5-7-13(11)14(10)17(9-12,15(18)20-2)16(19)21-3/h2*4-7,12,14H,1,8-9H2,2-3H3/t2*12-,14+/m10/s1
InChIKeyGDFNOBBUZKXWMH-GJSFELMDSA-N
XLogP4.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The IUPAC name of dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate (CID 139041662) is dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate.
What is the SMILES notation for dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The canonical SMILES for dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate is C=C1[C@@H]2Cc3ccccc3[C@H]1C(C(=O)OC)(C(=O)OC)C2.C=C1[C@H]2Cc3ccccc3[C@@H]1C(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The InChIKey is GDFNOBBUZKXWMH-GJSFELMDSA-N. The full InChI is InChI=1S/2C17H18O4/c2*1-10-12-8-11-6-4-5-7-13(11)14(10)17(9-12,15(18)20-2)16(19)21-3/h2*4-7,12,14H,1,8-9H2,2-3H3/t2*12-,14+/m10/s1.
What are the key properties of dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate has a molecular weight of 572.65 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate is sourced from PubChem (CID 139041662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).