(2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

C34H34ClN3O9 — CID 127252903

About (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

(2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (PubChem CID 127252903) has the molecular formula C34H34ClN3O9 and a molecular weight of 664.11 g/mol. Its IUPAC name is (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.

Molecular Properties

• Compound Name: (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
• PubChem CID: 127252903
• Molecular Formula: C34H34ClN3O9
• Molecular Weight: 664.11 g/mol
• Exact Mass: 663.20
• IUPAC Name: (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
• SMILES: C=C(C)COc1cc(C2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC
• InChI: InChI=1S/C34H34ClN3O9/c1-15(2)14-46-20-12-17(9-10-19(20)43-6)23-24-18(36-31-26(23)32(41)38(5)33(42)37(31)4)11-16(3)34(29(24)39)30(40)25-21(44-7)13-22(45-8)27(35)28(25)47-34/h9-10,12-13,16,23,36H,1,11,14H2,2-8H3/t16-,23?,34+/m1/s1
• InChIKey: STCWMNKIKAFCLF-PCUMWRAMSA-N
• XLogP: 4.15
• TPSA: 136.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.11
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

The IUPAC name of (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (CID 127252903) is (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.

What is the SMILES notation for (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

The canonical SMILES for (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is C=C(C)COc1cc(C2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC.

What is the InChIKey of (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

The InChIKey is STCWMNKIKAFCLF-PCUMWRAMSA-N. The full InChI is InChI=1S/C34H34ClN3O9/c1-15(2)14-46-20-12-17(9-10-19(20)43-6)23-24-18(36-31-26(23)32(41)38(5)33(42)37(31)4)11-16(3)34(29(24)39)30(40)25-21(44-7)13-22(45-8)27(35)28(25)47-34/h9-10,12-13,16,23,36H,1,11,14H2,2-8H3/t16-,23?,34+/m1/s1.

What are the key properties of (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

(2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone has a molecular weight of 664.11 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is sourced from PubChem (CID 127252903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).