7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol

C112H135Br2N5O33 — CID 159696613

About 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol

7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol (PubChem CID 159696613) has the molecular formula C112H135Br2N5O33 and a molecular weight of 2239.12 g/mol. Its IUPAC name is 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol.

Molecular Properties

• Compound Name: 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol
• PubChem CID: 159696613
• Molecular Formula: C112H135Br2N5O33
• Molecular Weight: 2239.12 g/mol
• Exact Mass: 2235.74
• IUPAC Name: 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol
• SMILES: CCOC(CN[C@@H](C)c1cc(OC)c(C)c2c1OCO2)OCC.COc1c(C)c2c(c3c1C(O)CN[C@H]3COCc1ccccc1)OCO2.COc1cc(Br)c(O)c(OC)c1C.COc1cc(Br)c2c(c1C)OCO2.COc1cc([C@H](COCc2ccccc2)N=[N+]=[N-])c2c(c1C)OCO2.COc1cc([C@H](O)CO)c2c(c1C)OCO2.COc1cc([C@H]2CO2)c2c(c1C)OCO2.COc1ccc(C=O)c(OC)c1C.OCc1ccccc1
• InChI: InChI=1S/C20H23NO5.C18H19N3O4.C17H27NO5.C11H14O5.C11H12O4.C10H12O3.C9H9BrO3.C9H11BrO3.C7H8O/c1-12-18(23-2)17-15(22)8-21-14(16(17)20-19(12)25-11-26-20)10-24-9-13-6-4-3-5-7-13;1-12-16(22-2)8-14(18-17(12)24-11-25-18)15(20-21-19)10-23-9-13-6-4-3-5-7-13;1-6-20-15(21-7-2)9-18-12(4)13-8-14(19-5)11(3)16-17(13)23-10-22-16;1-6-9(14-2)3-7(8(13)4-12)11-10(6)15-5-16-11;1-6-8(12-2)3-7(9-4-13-9)11-10(6)14-5-15-11;1-7-9(12-2)5-4-8(6-11)10(7)13-3;1-5-7(11-2)3-6(10)9-8(5)12-4-13-9;1-5-7(12-2)4-6(10)8(11)9(5)13-3;8-6-7-4-2-1-3-5-7/h3-7,14-15,21-22H,8-11H2,1-2H3;3-8,15H,9-11H2,1-2H3;8,12,15,18H,6-7,9-10H2,1-5H3;3,8,12-13H,4-5H2,1-2H3;3,9H,4-5H2,1-2H3;4-6H,1-3H3;3H,4H2,1-2H3;4,11H,1-3H3;1-5,8H,6H2/t14-,15?;15-;12-;8-;9-;;;;/m00011..../s1
• InChIKey: MXBYYZIEEDXPIL-VFCDUUSLSA-N
• XLogP: 20.25
• TPSA: 443.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.12
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol?

The IUPAC name of 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol (CID 159696613) is 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol.

What is the SMILES notation for 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol?

The canonical SMILES for 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol is CCOC(CN[C@@H](C)c1cc(OC)c(C)c2c1OCO2)OCC.COc1c(C)c2c(c3c1C(O)CN[C@H]3COCc1ccccc1)OCO2.COc1cc(Br)c(O)c(OC)c1C.COc1cc(Br)c2c(c1C)OCO2.COc1cc([C@H](COCc2ccccc2)N=[N+]=[N-])c2c(c1C)OCO2.COc1cc([C@H](O)CO)c2c(c1C)OCO2.COc1cc([C@H]2CO2)c2c(c1C)OCO2.COc1ccc(C=O)c(OC)c1C.OCc1ccccc1.

What is the InChIKey of 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol?

The InChIKey is MXBYYZIEEDXPIL-VFCDUUSLSA-N. The full InChI is InChI=1S/C20H23NO5.C18H19N3O4.C17H27NO5.C11H14O5.C11H12O4.C10H12O3.C9H9BrO3.C9H11BrO3.C7H8O/c1-12-18(23-2)17-15(22)8-21-14(16(17)20-19(12)25-11-26-20)10-24-9-13-6-4-3-5-7-13;1-12-16(22-2)8-14(18-17(12)24-11-25-18)15(20-21-19)10-23-9-13-6-4-3-5-7-13;1-6-20-15(21-7-2)9-18-12(4)13-8-14(19-5)11(3)16-17(13)23-10-22-16;1-6-9(14-2)3-7(8(13)4-12)11-10(6)15-5-16-11;1-6-8(12-2)3-7(9-4-13-9)11-10(6)14-5-15-11;1-7-9(12-2)5-4-8(6-11)10(7)13-3;1-5-7(11-2)3-6(10)9-8(5)12-4-13-9;1-5-7(12-2)4-6(10)8(11)9(5)13-3;8-6-7-4-2-1-3-5-7/h3-7,14-15,21-22H,8-11H2,1-2H3;3-8,15H,9-11H2,1-2H3;8,12,15,18H,6-7,9-10H2,1-5H3;3,8,12-13H,4-5H2,1-2H3;3,9H,4-5H2,1-2H3;4-6H,1-3H3;3H,4H2,1-2H3;4,11H,1-3H3;1-5,8H,6H2/t14-,15?;15-;12-;8-;9-;;;;/m00011..../s1.

What are the key properties of 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol?

7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol has a molecular weight of 2239.12 g/mol, XLogP of 20.25, 33 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol is sourced from PubChem (CID 159696613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).