dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate

C22H16O8 — CID 101464223

IUPACdimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate
SMILESCOC(=O)[C@@]12Oc3ccccc3C(=O)[C@@H]1[C@H]1C(=O)c3ccccc3O[C@]12C(=O)OC
InChIInChI=1S/C22H16O8/c1-27-19(25)21-15(17(23)11-7-3-5-9-13(11)29-21)16-18(24)12-8-4-6-10-14(12)30-22(16,21)20(26)28-2/h3-10,15-16H,1-2H3/t15-,16-,21-,22-/m0/s1
InChIKeyZNFVVLGXUMZFSP-QDGJQWLKSA-N
MW408.36 g/mol
LogP1.61
Rot. Bonds2

About dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate

dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate (PubChem CID 101464223) has the molecular formula C22H16O8 and a molecular weight of 408.36 g/mol. Its IUPAC name is dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate
PubChem CID101464223
Molecular FormulaC22H16O8
Molecular Weight408.36 g/mol
Exact Mass408.08
IUPAC Namedimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate
SMILESCOC(=O)[C@@]12Oc3ccccc3C(=O)[C@@H]1[C@H]1C(=O)c3ccccc3O[C@]12C(=O)OC
InChIInChI=1S/C22H16O8/c1-27-19(25)21-15(17(23)11-7-3-5-9-13(11)29-21)16-18(24)12-8-4-6-10-14(12)30-22(16,21)20(26)28-2/h3-10,15-16H,1-2H3/t15-,16-,21-,22-/m0/s1
InChIKeyZNFVVLGXUMZFSP-QDGJQWLKSA-N
XLogP1.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate 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

dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate
CID 11076676
methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
CID 7443223
methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
CID 14887955
3-chloro-2,2-dimethyl-3H-chromen-4-one
CID 12531632
methyl 3-methyl-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 135026819
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate
CID 101125202
methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate
CID 162778641
(2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one
CID 22880444
dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471809
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate (CID 101464223) is dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate is COC(=O)[C@@]12Oc3ccccc3C(=O)[C@@H]1[C@H]1C(=O)c3ccccc3O[C@]12C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate?
The InChIKey is ZNFVVLGXUMZFSP-QDGJQWLKSA-N. The full InChI is InChI=1S/C22H16O8/c1-27-19(25)21-15(17(23)11-7-3-5-9-13(11)29-21)16-18(24)12-8-4-6-10-14(12)30-22(16,21)20(26)28-2/h3-10,15-16H,1-2H3/t15-,16-,21-,22-/m0/s1.
What are the key properties of dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate?
dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate has a molecular weight of 408.36 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate is sourced from PubChem (CID 101464223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).