2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate

C18H24O4 — CID 172746600

IUPAC2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate
SMILESCOC(=O)C12C3C=CC(C3)C1C1CC2CC1C(=O)OC(C)C
InChIInChI=1S/C18H24O4/c1-9(2)22-16(19)14-8-12-7-13(14)15-10-4-5-11(6-10)18(12,15)17(20)21-3/h4-5,9-15H,6-8H2,1-3H3
InChIKeyJUQFLXGVUOUNMI-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.58
Rot. Bonds3

About 2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate

2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate (PubChem CID 172746600) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate
PubChem CID172746600
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate
SMILESCOC(=O)C12C3C=CC(C3)C1C1CC2CC1C(=O)OC(C)C
InChIInChI=1S/C18H24O4/c1-9(2)22-16(19)14-8-12-7-13(14)15-10-4-5-11(6-10)18(12,15)17(20)21-3/h4-5,9-15H,6-8H2,1-3H3
InChIKeyJUQFLXGVUOUNMI-UHFFFAOYSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 159615025
dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141430456
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
dimethyl (1S,2R,3S,4S,5S,8R,9R,10R,11S,12R)-hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadec-6-ene-3,10-dicarboxylate
CID 10758670
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084
dipropan-2-yl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-dicarboxylate
CID 142713572
methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
cis-dipropan-2-yl (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 14849276
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
2,3-dichloro-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 134123583
propan-2-yl (1S,2R,3S,4R)-3-(methylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10891965

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate?
The IUPAC name of 2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate (CID 172746600) is 2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate.
What is the SMILES notation for 2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate?
The canonical SMILES for 2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate is COC(=O)C12C3C=CC(C3)C1C1CC2CC1C(=O)OC(C)C.
What is the InChIKey of 2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate?
The InChIKey is JUQFLXGVUOUNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-9(2)22-16(19)14-8-12-7-13(14)15-10-4-5-11(6-10)18(12,15)17(20)21-3/h4-5,9-15H,6-8H2,1-3H3.
What are the key properties of 2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate?
2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate is sourced from PubChem (CID 172746600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).