dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate

C16H18O4 — CID 134889511

IUPACdimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@H]1CC=CC[C@H]12
InChIInChI=1S/C16H18O4/c1-19-15(17)13-11-7-8-12(14(13)16(18)20-2)10-6-4-3-5-9(10)11/h3-4,7-12H,5-6H2,1-2H3/t9-,10+,11-,12+
InChIKeyDJERKGVHQHHRGU-BKUVIOGVSA-N
MW274.32 g/mol
LogP2.03
Rot. Bonds2

About dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate

dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate (PubChem CID 134889511) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
PubChem CID134889511
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namedimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@H]1CC=CC[C@H]12
InChIInChI=1S/C16H18O4/c1-19-15(17)13-11-7-8-12(14(13)16(18)20-2)10-6-4-3-5-9(10)11/h3-4,7-12H,5-6H2,1-2H3/t9-,10+,11-,12+
InChIKeyDJERKGVHQHHRGU-BKUVIOGVSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate with MolForge

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Related Compounds

(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
dimethyl (3aR,7R,8aS)-7-isopropyl-6-oxo-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
CID 10447866
dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
Juvabione
CID 442381
methyl 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate
CID 11139489
NCGC00380444-01_C16H20O3_2-Naphthaleneacetic acid, 1,2,3,7,8,8a-hexahydro-8,8a-dimethyl-alpha-methylene-7-oxo-, methyl ester, (2R,8R,8aR)-
CID 15699298
methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
CID 71546929
methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
CID 10923485
CID 14060416
CID 14060416
methyl (1S,4aS,5R,8aS)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14060417
methyl (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylate
CID 15558822

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate (CID 134889511) is dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@H]1CC=CC[C@H]12.
What is the InChIKey of dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
The InChIKey is DJERKGVHQHHRGU-BKUVIOGVSA-N. The full InChI is InChI=1S/C16H18O4/c1-19-15(17)13-11-7-8-12(14(13)16(18)20-2)10-6-4-3-5-9(10)11/h3-4,7-12H,5-6H2,1-2H3/t9-,10+,11-,12+.
What are the key properties of dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate is sourced from PubChem (CID 134889511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).