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

C22H24O5 — CID 135061946

IUPACdiethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C[C@H](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/h5-12,17-18H,3-4,13-14H2,1-2H3/t17-,18+,22+/m1/s1
InChIKeyRFPVJCVBQVXFAC-FGSXEWAUSA-N
MW368.43 g/mol
LogP3.31
Rot. Bonds5

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

diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate (PubChem CID 135061946) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate
PubChem CID135061946
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Namediethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C[C@H](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/h5-12,17-18H,3-4,13-14H2,1-2H3/t17-,18+,22+/m1/s1
InChIKeyRFPVJCVBQVXFAC-FGSXEWAUSA-N
XLogP3.31
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 ≤ 53.31
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

(3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
CID 11739432
(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
Dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 74072320
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
Diethyl 1-[4,4-bis(ethoxycarbonyl)-2-methylidenecyclopentyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 102275267
dimethyl (3S)-3-[(R)-ethoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102282085
diethyl (1R,5S,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
CID 102286660
dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate
CID 102300271
dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate
CID 102326070

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate (CID 135061946) is diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C[C@H](c3ccccc3)[C@@H]3C=C[C@@]2(C1)O3.
What is the InChIKey of diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate?
The InChIKey is RFPVJCVBQVXFAC-FGSXEWAUSA-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/h5-12,17-18H,3-4,13-14H2,1-2H3/t17-,18+,22+/m1/s1.
What are the key properties of diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate?
diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,7R,8S)-7-phenyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate is sourced from PubChem (CID 135061946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).