(2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol

C31H45NO4 — CID 166672902

About (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol

(2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol (PubChem CID 166672902) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
• PubChem CID: 166672902
• Molecular Formula: C31H45NO4
• Molecular Weight: 495.70 g/mol
• Exact Mass: 495.33
• IUPAC Name: (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
• SMILES: C/C=C/[C@]12C[C@H]([C@](C)(O)C(C)(C)C)C(OC)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
• InChI: InChI=1S/C31H45NO4/c1-8-13-30-17-21(29(5,33)28(2,3)4)25(35-7)27-31(30)14-15-32(18-19-9-10-19)23(30)16-20-11-12-22(34-6)26(36-27)24(20)31/h8,11-13,19,21,23,25,27,33H,9-10,14-18H2,1-7H3/b13-8+/t21-,23+,25?,27-,29-,30+,31-/m0/s1
• InChIKey: PPNSMMPUCZSSBO-HEYBOYKDSA-N
• XLogP: 5.13
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

The IUPAC name of (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol (CID 166672902) is (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol.

What is the SMILES notation for (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

The canonical SMILES for (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol is C/C=C/[C@]12C[C@H]([C@](C)(O)C(C)(C)C)C(OC)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.

What is the InChIKey of (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

The InChIKey is PPNSMMPUCZSSBO-HEYBOYKDSA-N. The full InChI is InChI=1S/C31H45NO4/c1-8-13-30-17-21(29(5,33)28(2,3)4)25(35-7)27-31(30)14-15-32(18-19-9-10-19)23(30)16-20-11-12-22(34-6)26(36-27)24(20)31/h8,11-13,19,21,23,25,27,33H,9-10,14-18H2,1-7H3/b13-8+/t21-,23+,25?,27-,29-,30+,31-/m0/s1.

What are the key properties of (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol?

(2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 495.70 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 166672902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).