dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate

C22H20ClNO8 — CID 134947834

IUPACdimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate
SMILESCOC(=O)C1=C(OC)C(=O)O[C@]12C=CC(=O)C1C2C(C(=O)OC)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO8/c1-29-18-15(19(26)30-2)22(32-21(18)28)9-8-12(25)13-14(22)17(20(27)31-3)24-16(13)10-4-6-11(23)7-5-10/h4-9,13-14,16-17,24H,1-3H3/t13?,14?,16-,17?,22+/m1/s1
InChIKeyKZJCYIIQYCMJNB-DIVBKUIQSA-N
MW461.85 g/mol
LogP1.27
Rot. Bonds4

About dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate

dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate (PubChem CID 134947834) has the molecular formula C22H20ClNO8 and a molecular weight of 461.85 g/mol. Its IUPAC name is dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate
PubChem CID134947834
Molecular FormulaC22H20ClNO8
Molecular Weight461.85 g/mol
Exact Mass461.09
IUPAC Namedimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate
SMILESCOC(=O)C1=C(OC)C(=O)O[C@]12C=CC(=O)C1C2C(C(=O)OC)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO8/c1-29-18-15(19(26)30-2)22(32-21(18)28)9-8-12(25)13-14(22)17(20(27)31-3)24-16(13)10-4-6-11(23)7-5-10/h4-9,13-14,16-17,24H,1-3H3/t13?,14?,16-,17?,22+/m1/s1
InChIKeyKZJCYIIQYCMJNB-DIVBKUIQSA-N
XLogP1.27
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate?
The IUPAC name of dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate (CID 134947834) is dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate?
The canonical SMILES for dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate is COC(=O)C1=C(OC)C(=O)O[C@]12C=CC(=O)C1C2C(C(=O)OC)N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate?
The InChIKey is KZJCYIIQYCMJNB-DIVBKUIQSA-N. The full InChI is InChI=1S/C22H20ClNO8/c1-29-18-15(19(26)30-2)22(32-21(18)28)9-8-12(25)13-14(22)17(20(27)31-3)24-16(13)10-4-6-11(23)7-5-10/h4-9,13-14,16-17,24H,1-3H3/t13?,14?,16-,17?,22+/m1/s1.
What are the key properties of dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate?
dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate has a molecular weight of 461.85 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate is sourced from PubChem (CID 134947834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).