methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate

C18H18O4 — CID 576324

IUPACmethyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate
SMILESCOC(=O)C1=C2C3CCC(C3)C2C(c2ccccc2)C(=O)O1
InChIInChI=1S/C18H18O4/c1-21-18(20)16-14-12-8-7-11(9-12)13(14)15(17(19)22-16)10-5-3-2-4-6-10/h2-6,11-13,15H,7-9H2,1H3
InChIKeyJVMOAKCWKINNTM-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.80
Rot. Bonds2

About methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate

methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate (PubChem CID 576324) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate
PubChem CID576324
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate
SMILESCOC(=O)C1=C2C3CCC(C3)C2C(c2ccccc2)C(=O)O1
InChIInChI=1S/C18H18O4/c1-21-18(20)16-14-12-8-7-11(9-12)13(14)15(17(19)22-16)10-5-3-2-4-6-10/h2-6,11-13,15H,7-9H2,1H3
InChIKeyJVMOAKCWKINNTM-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
CID 42604041
methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate
CID 10613852
methyl (5S)-5-phenylcyclopentene-1-carboxylate
CID 11401436
tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
CID 134941321
(9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one
CID 117069734
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
methyl (1S,2R,10S,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124773025
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 (5S)-2-oxo-5-phenyloxolane-3-carboxylate
CID 102111765
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
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-oxo-2-[(2-phenylcyclopropyl)amino]acetate
CID 112617050

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate?
The IUPAC name of methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate (CID 576324) is methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate?
The canonical SMILES for methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate is COC(=O)C1=C2C3CCC(C3)C2C(c2ccccc2)C(=O)O1.
What is the InChIKey of methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate?
The InChIKey is JVMOAKCWKINNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-18(20)16-14-12-8-7-11(9-12)13(14)15(17(19)22-16)10-5-3-2-4-6-10/h2-6,11-13,15H,7-9H2,1H3.
What are the key properties of methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate?
methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate is sourced from PubChem (CID 576324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).