6-epi-O-methylpereniporin A

C₁₆H₂₆O₄ — CID 139590030

About 6-epi-O-methylpereniporin A

6-epi-O-methylpereniporin A (PubChem CID 139590030) has the molecular formula C₁₆H₂₆O₄ and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol.

Molecular Properties

• Compound Name: 6-epi-O-methylpereniporin A
• PubChem CID: 139590030
• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.38 g/mol
• Exact Mass: 282.18
• IUPAC Name: (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol
• SMILES: CO[C@H]1C=C2CO[C@@H](O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
• InChI: InChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)12(14)11(19-4)8-10-9-20-13(17)16(10,15)18/h8,11-13,17-18H,5-7,9H2,1-4H3/t11-,12-,13+,15-,16-/m0/s1
• InChIKey: IJHNKNADBVNXOI-IGNRKKQASA-N
• XLogP: 1.85
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.38
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-epi-O-methylpereniporin A?

The IUPAC name of 6-epi-O-methylpereniporin A (CID 139590030) is (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol.

What is the SMILES notation for 6-epi-O-methylpereniporin A?

The canonical SMILES for 6-epi-O-methylpereniporin A is CO[C@H]1C=C2CO[C@@H](O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12.

What is the InChIKey of 6-epi-O-methylpereniporin A?

The InChIKey is IJHNKNADBVNXOI-IGNRKKQASA-N. The full InChI is InChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)12(14)11(19-4)8-10-9-20-13(17)16(10,15)18/h8,11-13,17-18H,5-7,9H2,1-4H3/t11-,12-,13+,15-,16-/m0/s1.

What are the key properties of 6-epi-O-methylpereniporin A?

6-epi-O-methylpereniporin A has a molecular weight of 282.38 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-epi-O-methylpereniporin A is sourced from PubChem (CID 139590030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139590030 — identifiers, structure, computed properties (public domain)

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