dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate

C25H22O6 — CID 139038307

IUPACdimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate
SMILESCOC(=O)[C@@]12C(=O)[C@@](C(=O)OC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1COC[C@H]12
InChIInChI=1S/C25H22O6/c1-29-22(27)24-17-13-31-14-18(17)25(21(24)26,23(28)30-2)20(16-11-7-4-8-12-16)19(24)15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,24-,25+
InChIKeyDVCQPTBNAUULJE-HVXQOBHKSA-N
MW418.45 g/mol
LogP2.78
Rot. Bonds4

About dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate

dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate (PubChem CID 139038307) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate
PubChem CID139038307
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Namedimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate
SMILESCOC(=O)[C@@]12C(=O)[C@@](C(=O)OC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1COC[C@H]12
InChIInChI=1S/C25H22O6/c1-29-22(27)24-17-13-31-14-18(17)25(21(24)26,23(28)30-2)20(16-11-7-4-8-12-16)19(24)15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,24-,25+
InChIKeyDVCQPTBNAUULJE-HVXQOBHKSA-N
XLogP2.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate (CID 139038307) is dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate is COC(=O)[C@@]12C(=O)[C@@](C(=O)OC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1COC[C@H]12.
What is the InChIKey of dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate?
The InChIKey is DVCQPTBNAUULJE-HVXQOBHKSA-N. The full InChI is InChI=1S/C25H22O6/c1-29-22(27)24-17-13-31-14-18(17)25(21(24)26,23(28)30-2)20(16-11-7-4-8-12-16)19(24)15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,24-,25+.
What are the key properties of dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate?
dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate is sourced from PubChem (CID 139038307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).