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

C24H20O5 — CID 10362833

IUPACmethyl (1S,5S,6S,7R)-6-methyl-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]3[C@@H]1C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C24H20O5/c1-14-17-13-29-22(27)24(17)19(16-11-7-4-8-12-16)18(15-9-5-3-6-10-15)23(14,20(24)25)21(26)28-2/h3-12,14,17H,13H2,1-2H3/t14-,17-,23+,24-/m0/s1
InChIKeyOKKONPBCSCPQKW-XBKSGWBOSA-N
MW388.42 g/mol
LogP3.15
Rot. Bonds3

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

methyl (1S,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate (PubChem CID 10362833) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl (1S,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
PubChem CID10362833
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Namemethyl (1S,5S,6S,7R)-6-methyl-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]3[C@@H]1C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C24H20O5/c1-14-17-13-29-22(27)24(17)19(16-11-7-4-8-12-16)18(15-9-5-3-6-10-15)23(14,20(24)25)21(26)28-2/h3-12,14,17H,13H2,1-2H3/t14-,17-,23+,24-/m0/s1
InChIKeyOKKONPBCSCPQKW-XBKSGWBOSA-N
XLogP3.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.15
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,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate with MolForge

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Related Compounds

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CID 254061
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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,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The IUPAC name of methyl (1S,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate (CID 10362833) is methyl (1S,5S,6S,7R)-6-methyl-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,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The canonical SMILES for methyl (1S,5S,6S,7R)-6-methyl-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]3[C@@H]1C)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of methyl (1S,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The InChIKey is OKKONPBCSCPQKW-XBKSGWBOSA-N. The full InChI is InChI=1S/C24H20O5/c1-14-17-13-29-22(27)24(17)19(16-11-7-4-8-12-16)18(15-9-5-3-6-10-15)23(14,20(24)25)21(26)28-2/h3-12,14,17H,13H2,1-2H3/t14-,17-,23+,24-/m0/s1.
What are the key properties of methyl (1S,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
methyl (1S,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S,7R)-6-methyl-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate is sourced from PubChem (CID 10362833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).