diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate

C22H24O5 — CID 102286660

IUPACdiethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2C=C(c3ccccc3)[C@@H]3C=C[C@@]2(C1)O3
InChIInChI=1S/C22H24O5/c1-3-25-19(23)21(20(24)26-4-2)13-16-12-17(15-8-6-5-7-9-15)18-10-11-22(16,14-21)27-18/h5-12,16,18H,3-4,13-14H2,1-2H3/t16-,18+,22+/m1/s1
InChIKeyZEONLRSRUYAKGQ-NRJQMVOHSA-N
MW368.43 g/mol
LogP3.30
Rot. Bonds5

About diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate

diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate (PubChem CID 102286660) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
PubChem CID102286660
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Namediethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2C=C(c3ccccc3)[C@@H]3C=C[C@@]2(C1)O3
InChIInChI=1S/C22H24O5/c1-3-25-19(23)21(20(24)26-4-2)13-16-12-17(15-8-6-5-7-9-15)18-10-11-22(16,14-21)27-18/h5-12,16,18H,3-4,13-14H2,1-2H3/t16-,18+,22+/m1/s1
InChIKeyZEONLRSRUYAKGQ-NRJQMVOHSA-N
XLogP3.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate
CID 154449491
(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
CID 24814477
(5S,8S,9S)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
CID 24814612
(1S,5R)-Dibenzyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71729998
Dimethy 5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730028
Dibenzyl (3R,4S)-3-t-butoxy-4-vinylcyclopentane-1,1-dicarboxylate
CID 74765974
dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 102186321
dimethyl (3S)-3-[(R)-ethoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102282085
dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate
CID 102300271
diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 134847424
trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate
CID 134849806
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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate (CID 102286660) is diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2C=C(c3ccccc3)[C@@H]3C=C[C@@]2(C1)O3.
What is the InChIKey of diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate?
The InChIKey is ZEONLRSRUYAKGQ-NRJQMVOHSA-N. The full InChI is InChI=1S/C22H24O5/c1-3-25-19(23)21(20(24)26-4-2)13-16-12-17(15-8-6-5-7-9-15)18-10-11-22(16,14-21)27-18/h5-12,16,18H,3-4,13-14H2,1-2H3/t16-,18+,22+/m1/s1.
What are the key properties of diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate?
diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate is sourced from PubChem (CID 102286660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).