methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate

C25H22O5 — CID 10046675

IUPACmethyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
SMILESCOC(=O)[C@]12C(=O)[C@@]3(C(=O)OC[C@@H]3C1(C)C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C25H22O5/c1-23(2)17-14-30-21(27)24(17)18(15-10-6-4-7-11-15)19(16-12-8-5-9-13-16)25(23,20(24)26)22(28)29-3/h4-13,17H,14H2,1-3H3/t17-,24+,25+/m1/s1
InChIKeyVCELXMMRSHCPIZ-XATISFHKSA-N
MW402.45 g/mol
LogP3.54
Rot. Bonds3

About methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate

methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate (PubChem CID 10046675) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
PubChem CID10046675
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Namemethyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
SMILESCOC(=O)[C@]12C(=O)[C@@]3(C(=O)OC[C@@H]3C1(C)C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C25H22O5/c1-23(2)17-14-30-21(27)24(17)18(15-10-6-4-7-11-15)19(16-12-8-5-9-13-16)25(23,20(24)26)22(28)29-3/h4-13,17H,14H2,1-3H3/t17-,24+,25+/m1/s1
InChIKeyVCELXMMRSHCPIZ-XATISFHKSA-N
XLogP3.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pentyl 5-oxo-2,3-diphenylcyclopentane-1-carboxylate
CID 254061
Diethyl 1-phenylcyclohexan-4-one-1,3-dicarboxylate
CID 343902
8,8-Diphenyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 269495
Ethyl 5-oxo-2,3-diphenylcyclopentanecarboxylate
CID 249527
methyl (3aS,3bS,6S,6aS,7aS)-5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
CID 10591193
dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11350227
Dimethyl 12-oxo-3,4-diphenyltricyclo[4.4.1.12,5]dodeca-3,7,9-triene-2,5-dicarboxylate
CID 12704704
Dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate
CID 12704706
methyl (3aS,4S,5R,7aR)-5-[(1R)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 17758468
(2S,3R)-Triisopropyl 2-phenyl-2,3-dihydro-1H-indene-1,1,3-tricarboxylate
CID 86287528
(2R,3S)-Triisopropyl 3-benzyl-2-phenyl-2,3-dihydro-1H-indene-1,1,3-tricarboxylate
CID 86287547
(2S,3S)-Triisopropyl 2-phenyl-2,3-dihydro-1H-indene-1,1,3-tricarboxylate
CID 86287550

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The IUPAC name of methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate (CID 10046675) is methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate.
What is the SMILES notation for methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The canonical SMILES for methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate is COC(=O)[C@]12C(=O)[C@@]3(C(=O)OC[C@@H]3C1(C)C)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The InChIKey is VCELXMMRSHCPIZ-XATISFHKSA-N. The full InChI is InChI=1S/C25H22O5/c1-23(2)17-14-30-21(27)24(17)18(15-10-6-4-7-11-15)19(16-12-8-5-9-13-16)25(23,20(24)26)22(28)29-3/h4-13,17H,14H2,1-3H3/t17-,24+,25+/m1/s1.
What are the key properties of methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7R)-6,6-dimethyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate is sourced from PubChem (CID 10046675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).