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

C30H28ClN3O9 — CID 125429848

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

(2S,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (PubChem CID 125429848) has the molecular formula C30H28ClN3O9 and a molecular weight of 610.02 g/mol. Its IUPAC name is (2S,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-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,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
• PubChem CID: 125429848
• Molecular Formula: C30H28ClN3O9
• Molecular Weight: 610.02 g/mol
• Exact Mass: 609.15
• IUPAC Name: (2S,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
• SMILES: COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1O
• InChI: InChI=1S/C30H28ClN3O9/c1-12-9-14-20(25(36)30(12)26(37)21-17(41-5)11-18(42-6)23(31)24(21)43-30)19(13-7-8-16(40-4)15(35)10-13)22-27(32-14)33(2)29(39)34(3)28(22)38/h7-8,10-12,19,32,35H,9H2,1-6H3/t12-,19+,30+/m1/s1
• InChIKey: PBLKVKXJKCXUNS-ZXSLXWSKSA-N
• XLogP: 2.90
• TPSA: 147.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.02
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-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,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (CID 125429848) is (2S,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-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,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-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,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1O.

What is the InChIKey of (2S,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-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 PBLKVKXJKCXUNS-ZXSLXWSKSA-N. The full InChI is InChI=1S/C30H28ClN3O9/c1-12-9-14-20(25(36)30(12)26(37)21-17(41-5)11-18(42-6)23(31)24(21)43-30)19(13-7-8-16(40-4)15(35)10-13)22-27(32-14)33(2)29(39)34(3)28(22)38/h7-8,10-12,19,32,35H,9H2,1-6H3/t12-,19+,30+/m1/s1.

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

(2S,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-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 610.02 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-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 125429848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).