methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate

C18H16O4 — CID 10613852

IUPACmethyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate
SMILESCOC(=O)c1oc(=O)c(-c2ccccc2)c2c1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C18H16O4/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/h2-6,11-12H,7-9H2,1H3/t11-,12+/m0/s1
InChIKeyBRWJNZLGXMVRPB-NWDGAFQWSA-N
MW296.32 g/mol
LogP3.46
Rot. Bonds2

About methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate

methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate (PubChem CID 10613852) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate
PubChem CID10613852
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namemethyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate
SMILESCOC(=O)c1oc(=O)c(-c2ccccc2)c2c1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C18H16O4/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/h2-6,11-12H,7-9H2,1H3/t11-,12+/m0/s1
InChIKeyBRWJNZLGXMVRPB-NWDGAFQWSA-N
XLogP3.46
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate with MolForge

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Related Compounds

3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid
CID 58657035
methyl 6-oxo-3-phenylpyran-2-carboxylate
CID 164686446
dimethyl 1-oxoisochromene-3,4-dicarboxylate
CID 642350
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
methyl 2-methyl-4-oxo-5,6-diphenylpyran-3-carboxylate
CID 164684371
methyl 4,5,6,7-tetraphenyl-1-benzofuran-2-carboxylate
CID 162398645
methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
CID 42604041
dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate
CID 11581299
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 2-cyclopropyl-1-methyl-3-phenylindole-5-carboxylate
CID 155934654
6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate
CID 134912171

Frequently Asked Questions

What is the IUPAC name of methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate?
The IUPAC name of methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate (CID 10613852) is methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate.
What is the SMILES notation for methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate?
The canonical SMILES for methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate is COC(=O)c1oc(=O)c(-c2ccccc2)c2c1[C@@H]1CC[C@H]2C1.
What is the InChIKey of methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate?
The InChIKey is BRWJNZLGXMVRPB-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H16O4/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/h2-6,11-12H,7-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate?
methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,8S)-5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undeca-2,6-diene-3-carboxylate is sourced from PubChem (CID 10613852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).