(4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C20H25NO2 — CID 58480338

About (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 58480338) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

• Compound Name: (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
• PubChem CID: 58480338
• Molecular Formula: C20H25NO2
• Molecular Weight: 311.43 g/mol
• Exact Mass: 311.19
• IUPAC Name: (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
• SMILES: C=C1CC[C@@]2(C)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C20H25NO2/c1-12-7-8-19(2)15-11-13-5-6-14(22-4)17-16(13)20(19,18(12)23-17)9-10-21(15)3/h5-6,15,18H,1,7-11H2,2-4H3/t15-,18+,19+,20+/m1/s1
• InChIKey: MVVLRLIWDXAHNF-TTYHFUOFSA-N
• XLogP: 3.31
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.43
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?

The IUPAC name of (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 58480338) is (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

What is the SMILES notation for (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?

The canonical SMILES for (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is C=C1CC[C@@]2(C)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?

The InChIKey is MVVLRLIWDXAHNF-TTYHFUOFSA-N. The full InChI is InChI=1S/C20H25NO2/c1-12-7-8-19(2)15-11-13-5-6-14(22-4)17-16(13)20(19,18(12)23-17)9-10-21(15)3/h5-6,15,18H,1,7-11H2,2-4H3/t15-,18+,19+,20+/m1/s1.

What are the key properties of (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?

(4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 311.43 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 58480338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).