dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate

C17H22O4 — CID 98158891

IUPACdimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H](C)C2=C([C@@H]3CC[C@@H]2C3)[C@@H]1C
InChIInChI=1S/C17H22O4/c1-8-12-10-5-6-11(7-10)13(12)9(2)15(17(19)21-4)14(8)16(18)20-3/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+/m0/s1
InChIKeySVOKJQCCJCWROF-UKKRHICBSA-N
MW290.36 g/mol
LogP2.64
Rot. Bonds2

About dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate

dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate (PubChem CID 98158891) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate
PubChem CID98158891
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namedimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H](C)C2=C([C@@H]3CC[C@@H]2C3)[C@@H]1C
InChIInChI=1S/C17H22O4/c1-8-12-10-5-6-11(7-10)13(12)9(2)15(17(19)21-4)14(8)16(18)20-3/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+/m0/s1
InChIKeySVOKJQCCJCWROF-UKKRHICBSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 160697339
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate
CID 13094670
methyl tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate
CID 12651737
methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate
CID 125034947
dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate
CID 125033994
(1S,3S,4S,6R)-3,4-dimethyltricyclo[4.2.1.02,5]non-2(5)-ene
CID 101249321
3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 70926384
diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 174440048
(1S,3R,6S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 12649555
tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
CID 134941321

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate?
The IUPAC name of dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate (CID 98158891) is dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H](C)C2=C([C@@H]3CC[C@@H]2C3)[C@@H]1C.
What is the InChIKey of dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate?
The InChIKey is SVOKJQCCJCWROF-UKKRHICBSA-N. The full InChI is InChI=1S/C17H22O4/c1-8-12-10-5-6-11(7-10)13(12)9(2)15(17(19)21-4)14(8)16(18)20-3/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate?
dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate is sourced from PubChem (CID 98158891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).