dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

C23H20O7 — CID 134869445

IUPACdimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(COC(C)=O)O[C@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C23H20O7/c1-14(24)29-13-22-16-11-7-8-12-17(16)23(30-22,15-9-5-4-6-10-15)19(21(26)28-3)18(22)20(25)27-2/h4-12H,13H2,1-3H3/t22-,23+/m0/s1
InChIKeyBHRKVHJPDUDIOF-XZOQPEGZSA-N
MW408.41 g/mol
LogP2.38
Rot. Bonds5

About dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 134869445) has the molecular formula C23H20O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID134869445
Molecular FormulaC23H20O7
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Namedimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(COC(C)=O)O[C@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C23H20O7/c1-14(24)29-13-22-16-11-7-8-12-17(16)23(30-22,15-9-5-4-6-10-15)19(21(26)28-3)18(22)20(25)27-2/h4-12H,13H2,1-3H3/t22-,23+/m0/s1
InChIKeyBHRKVHJPDUDIOF-XZOQPEGZSA-N
XLogP2.38
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
ethyl (1R,8S)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734135
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734136
methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate
CID 15092369
dimethyl 1-[(Z)-1-(3,4-dihydro-2H-pyran-6-yl)-1-methoxyhex-1-en-2-yl]-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 177498166
methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate
CID 11879299
methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate
CID 103466339
[9-[2-[9-(methoxycarbonyloxymethyl)fluoren-9-yl]ethyl]fluoren-9-yl]methyl methyl carbonate
CID 118345017
(2-methyl-5-oxo-4,4-diphenyloxolan-2-yl)methyl acetate
CID 132837270
dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate
CID 101430316
dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate
CID 100981651
2-ethyl-2-phenyl-1,3-dioxolane;methyl benzoate
CID 143933613

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 134869445) is dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(COC(C)=O)O[C@]1(c1ccccc1)c1ccccc12.
What is the InChIKey of dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is BHRKVHJPDUDIOF-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H20O7/c1-14(24)29-13-22-16-11-7-8-12-17(16)23(30-22,15-9-5-4-6-10-15)19(21(26)28-3)18(22)20(25)27-2/h4-12H,13H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 134869445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).