2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate

C22H30O8 — CID 134946601

IUPAC2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
SMILESC=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]2[C@H](C(=O)OC)[C@@H]1C(=O)OCC
InChIInChI=1S/C22H30O8/c1-7-28-19(24)16-13(5)12(4)14-10-22(20(25)29-8-2,21(26)30-9-3)11-15(14)17(16)18(23)27-6/h14-17H,4-5,7-11H2,1-3,6H3/t14-,15+,16+,17-/m0/s1
InChIKeyGRDVIVCLECIJND-HZMVEIRTSA-N
MW422.47 g/mol
LogP2.22
Rot. Bonds7

About 2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate

2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate (PubChem CID 134946601) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
PubChem CID134946601
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
SMILESC=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]2[C@H](C(=O)OC)[C@@H]1C(=O)OCC
InChIInChI=1S/C22H30O8/c1-7-28-19(24)16-13(5)12(4)14-10-22(20(25)29-8-2,21(26)30-9-3)11-15(14)17(16)18(23)27-6/h14-17H,4-5,7-11H2,1-3,6H3/t14-,15+,16+,17-/m0/s1
InChIKeyGRDVIVCLECIJND-HZMVEIRTSA-N
XLogP2.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate with MolForge

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Related Compounds

tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 54576551
4-O-tert-butyl 2-O,2-O',5-O-triethyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 102311243
5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-1,2,3,3a,4,5,6,7a-octahydroindene-4,5-dicarboxylate
CID 134947940
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 134947948
dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 135069438
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-(2,2,2-trifluoroethyl) (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 72198123
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-(2,2,2-trifluoroethyl) 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 102113482
2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 102311244
tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate
CID 102180271
methyl 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate;yttrium
CID 59051143
dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 11010449
ethyl (1R,3aR,7aR)-3a,7,7,7a-tetramethyl-2-methylidene-3,4,5,6-tetrahydro-1H-indene-1-carboxylate
CID 11149746

Frequently Asked Questions

What is the IUPAC name of 2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate?
The IUPAC name of 2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate (CID 134946601) is 2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate.
What is the SMILES notation for 2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate?
The canonical SMILES for 2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate is C=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]2[C@H](C(=O)OC)[C@@H]1C(=O)OCC.
What is the InChIKey of 2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate?
The InChIKey is GRDVIVCLECIJND-HZMVEIRTSA-N. The full InChI is InChI=1S/C22H30O8/c1-7-28-19(24)16-13(5)12(4)14-10-22(20(25)29-8-2,21(26)30-9-3)11-15(14)17(16)18(23)27-6/h14-17H,4-5,7-11H2,1-3,6H3/t14-,15+,16+,17-/m0/s1.
What are the key properties of 2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate?
2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate has a molecular weight of 422.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate is sourced from PubChem (CID 134946601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).