[(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C43H60N2O13 — CID 24822550

About [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 24822550) has the molecular formula C43H60N2O13 and a molecular weight of 812.95 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 24822550
• Molecular Formula: C43H60N2O13
• Molecular Weight: 812.95 g/mol
• Exact Mass: 812.41
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)N([C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)CC2
• InChI: InChI=1S/C43H60N2O13/c1-40(2,3)36(46)54-23-30-32(56-37(47)41(4,5)6)33(57-38(48)42(7,8)9)34(58-39(49)43(10,11)12)35(55-30)44-20-19-25-21-28(52-13)29(53-14)22-27(25)31(44)24-15-17-26(18-16-24)45(50)51/h15-18,21-22,30-35H,19-20,23H2,1-14H3/t30-,31-,32+,33+,34-,35-/m1/s1
• InChIKey: WHTCOLMOSONUFA-KYDRTLKZSA-N
• XLogP: 6.75
• TPSA: 179.27 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.95
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 24822550) is [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)N([C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)CC2.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is WHTCOLMOSONUFA-KYDRTLKZSA-N. The full InChI is InChI=1S/C43H60N2O13/c1-40(2,3)36(46)54-23-30-32(56-37(47)41(4,5)6)33(57-38(48)42(7,8)9)34(58-39(49)43(10,11)12)35(55-30)44-20-19-25-21-28(52-13)29(53-14)22-27(25)31(44)24-15-17-26(18-16-24)45(50)51/h15-18,21-22,30-35H,19-20,23H2,1-14H3/t30-,31-,32+,33+,34-,35-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 812.95 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24822550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).