7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate

C31H31Cl2NO7 — CID 58327259

About 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate (PubChem CID 58327259) has the molecular formula C31H31Cl2NO7 and a molecular weight of 600.50 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate.

Molecular Properties

• Compound Name: 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate
• PubChem CID: 58327259
• Molecular Formula: C31H31Cl2NO7
• Molecular Weight: 600.50 g/mol
• Exact Mass: 599.15
• IUPAC Name: 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate
• SMILES: COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
• InChI: InChI=1S/C31H31Cl2NO7/c1-31(2,3)41-30(36)34-15-21-14-27-26(13-20(21)12-25(34)29(35)37-4)39-17-28(40-27)19-6-8-22(9-7-19)38-16-18-5-10-23(32)24(33)11-18/h5-11,13-14,25,28H,12,15-17H2,1-4H3/t25-,28-/m0/s1
• InChIKey: XPCPSCNPPWMOKH-LSYYVWMOSA-N
• XLogP: 6.92
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.50
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate?

The IUPAC name of 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate (CID 58327259) is 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate.

What is the SMILES notation for 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate?

The canonical SMILES for 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate is COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3.

What is the InChIKey of 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate?

The InChIKey is XPCPSCNPPWMOKH-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H31Cl2NO7/c1-31(2,3)41-30(36)34-15-21-14-27-26(13-20(21)12-25(34)29(35)37-4)39-17-28(40-27)19-6-8-22(9-7-19)38-16-18-5-10-23(32)24(33)11-18/h5-11,13-14,25,28H,12,15-17H2,1-4H3/t25-,28-/m0/s1.

What are the key properties of 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate?

7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate has a molecular weight of 600.50 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate is sourced from PubChem (CID 58327259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).