(2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol

C37H47NO4 — CID 166880699

About (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol

(2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol (PubChem CID 166880699) has the molecular formula C37H47NO4 and a molecular weight of 569.79 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
• PubChem CID: 166880699
• Molecular Formula: C37H47NO4
• Molecular Weight: 569.79 g/mol
• Exact Mass: 569.35
• IUPAC Name: (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
• SMILES: C#C[C@@]12C[C@@H]([C@](C)(O)C(C)(C)C)[C@@](C)(OC)[C@H]3Oc4c(OCc5ccccc5)ccc5c4[C@]31CCN(CC1CC1)[C@H]2C5
• InChI: InChI=1S/C37H47NO4/c1-8-36-21-28(35(6,39)33(2,3)4)34(5,40-7)32-37(36)18-19-38(22-24-14-15-24)29(36)20-26-16-17-27(31(42-32)30(26)37)41-23-25-12-10-9-11-13-25/h1,9-13,16-17,24,28-29,32,39H,14-15,18-23H2,2-7H3/t28-,29+,32-,34-,35+,36+,37-/m1/s1
• InChIKey: QRHAGPIWWPSSDJ-YHANMPOASA-N
• XLogP: 6.15
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.79
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

The IUPAC name of (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol (CID 166880699) is (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol.

What is the SMILES notation for (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

The canonical SMILES for (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol is C#C[C@@]12C[C@@H]([C@](C)(O)C(C)(C)C)[C@@](C)(OC)[C@H]3Oc4c(OCc5ccccc5)ccc5c4[C@]31CCN(CC1CC1)[C@H]2C5.

What is the InChIKey of (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

The InChIKey is QRHAGPIWWPSSDJ-YHANMPOASA-N. The full InChI is InChI=1S/C37H47NO4/c1-8-36-21-28(35(6,39)33(2,3)4)34(5,40-7)32-37(36)18-19-38(22-24-14-15-24)29(36)20-26-16-17-27(31(42-32)30(26)37)41-23-25-12-10-9-11-13-25/h1,9-13,16-17,24,28-29,32,39H,14-15,18-23H2,2-7H3/t28-,29+,32-,34-,35+,36+,37-/m1/s1.

What are the key properties of (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

(2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 569.79 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 166880699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).