dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate

C24H20O9 — CID 100981651

IUPACdimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3C(=O)OC)O[C@@]1(OC)c1ccccc(=O)c12
InChIInChI=1S/C24H20O9/c1-29-20(26)13-9-5-6-10-14(13)23-17-15(11-7-8-12-16(17)25)24(32-4,33-23)19(22(28)31-3)18(23)21(27)30-2/h5-12H,1-4H3/t23-,24+/m1/s1
InChIKeyAYZYOVAKFLFDLV-RPWUZVMVSA-N
MW452.42 g/mol
LogP1.56
Rot. Bonds5

About dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate

dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate (PubChem CID 100981651) has the molecular formula C24H20O9 and a molecular weight of 452.42 g/mol. Its IUPAC name is dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate
PubChem CID100981651
Molecular FormulaC24H20O9
Molecular Weight452.42 g/mol
Exact Mass452.11
IUPAC Namedimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3C(=O)OC)O[C@@]1(OC)c1ccccc(=O)c12
InChIInChI=1S/C24H20O9/c1-29-20(26)13-9-5-6-10-14(13)23-17-15(11-7-8-12-16(17)25)24(32-4,33-23)19(22(28)31-3)18(23)21(27)30-2/h5-12H,1-4H3/t23-,24+/m1/s1
InChIKeyAYZYOVAKFLFDLV-RPWUZVMVSA-N
XLogP1.56
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate with MolForge

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Related Compounds

dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate
CID 11879299
methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate
CID 15092369
methyl 2-(1-aminocyclopropyl)benzoate;hydrochloride
CID 154577525
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
CID 133062073
methyl 2-hydroxybenzoate;urea
CID 174888687
methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate
CID 137332825
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate?
The IUPAC name of dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate (CID 100981651) is dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3C(=O)OC)O[C@@]1(OC)c1ccccc(=O)c12.
What is the InChIKey of dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate?
The InChIKey is AYZYOVAKFLFDLV-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H20O9/c1-29-20(26)13-9-5-6-10-14(13)23-17-15(11-7-8-12-16(17)25)24(32-4,33-23)19(22(28)31-3)18(23)21(27)30-2/h5-12H,1-4H3/t23-,24+/m1/s1.
What are the key properties of dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate?
dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate has a molecular weight of 452.42 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate is sourced from PubChem (CID 100981651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).