4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate

C55H80N2O12S — CID 158525975

About 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate

4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate (PubChem CID 158525975) has the molecular formula C55H80N2O12S and a molecular weight of 993.31 g/mol. Its IUPAC name is 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate
• PubChem CID: 158525975
• Molecular Formula: C55H80N2O12S
• Molecular Weight: 993.31 g/mol
• Exact Mass: 992.54
• IUPAC Name: 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate
• SMILES: COc1cc2c(cc1OC)[C@H]1C[C@@H](OC3CCCCO3)[C@H](CCCCO)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC3CCCCO3)[C@H](CCCCOS(=O)(=O)c3ccc(C)cc3)CN1CC2
• InChI: InChI=1S/C31H43NO7S.C24H37NO5/c1-22-10-12-25(13-11-22)40(33,34)38-17-7-4-8-24-21-32-15-14-23-18-29(35-2)30(36-3)19-26(23)27(32)20-28(24)39-31-9-5-6-16-37-31;1-27-22-13-17-9-10-25-16-18(7-3-5-11-26)21(30-24-8-4-6-12-29-24)15-20(25)19(17)14-23(22)28-2/h10-13,18-19,24,27-28,31H,4-9,14-17,20-21H2,1-3H3;13-14,18,20-21,24,26H,3-12,15-16H2,1-2H3/t24-,27-,28-,31?;18-,20-,21-,24?/m11/s1
• InChIKey: HMUABNRRJCSWJB-CPUBSNPMSA-N
• XLogP: 9.12
• TPSA: 143.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.31
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate?

The IUPAC name of 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate (CID 158525975) is 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate.

What is the SMILES notation for 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate?

The canonical SMILES for 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate is COc1cc2c(cc1OC)[C@H]1C[C@@H](OC3CCCCO3)[C@H](CCCCO)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC3CCCCO3)[C@H](CCCCOS(=O)(=O)c3ccc(C)cc3)CN1CC2.

What is the InChIKey of 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate?

The InChIKey is HMUABNRRJCSWJB-CPUBSNPMSA-N. The full InChI is InChI=1S/C31H43NO7S.C24H37NO5/c1-22-10-12-25(13-11-22)40(33,34)38-17-7-4-8-24-21-32-15-14-23-18-29(35-2)30(36-3)19-26(23)27(32)20-28(24)39-31-9-5-6-16-37-31;1-27-22-13-17-9-10-25-16-18(7-3-5-11-26)21(30-24-8-4-6-12-29-24)15-20(25)19(17)14-23(22)28-2/h10-13,18-19,24,27-28,31H,4-9,14-17,20-21H2,1-3H3;13-14,18,20-21,24,26H,3-12,15-16H2,1-2H3/t24-,27-,28-,31?;18-,20-,21-,24?/m11/s1.

What are the key properties of 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate?

4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate has a molecular weight of 993.31 g/mol, XLogP of 9.12, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 158525975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).