(4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

C82H108N4O12 — CID 158922414

About (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

(4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 158922414) has the molecular formula C82H108N4O12 and a molecular weight of 1341.78 g/mol. Its IUPAC name is (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

• Compound Name: (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
• PubChem CID: 158922414
• Molecular Formula: C82H108N4O12
• Molecular Weight: 1341.78 g/mol
• Exact Mass: 1340.80
• IUPAC Name: (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
• SMILES: C=C[C@@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(O)CCC3[C@H]1C5.CCC[C@@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(O)CCC3[C@H]1C5.CC[C@@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(O)CCC3[C@H]1C5.C[C@H](C1CC1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(O)CCC3[C@H]1C5
• InChI: InChI=1S/C21H27NO3.C21H29NO3.C20H27NO3.C20H25NO3/c1-11(12-2-3-12)22-9-8-21-14-5-7-17(24)20(21)25-19-16(23)6-4-13(18(19)21)10-15(14)22;1-3-4-12(2)22-10-9-21-14-6-8-17(24)20(21)25-19-16(23)7-5-13(18(19)21)11-15(14)22;2*1-3-11(2)21-9-8-20-13-5-7-16(23)19(20)24-18-15(22)6-4-12(17(18)20)10-14(13)21/h4,6,11-12,14-15,17,20,23-24H,2-3,5,7-10H2,1H3;5,7,12,14-15,17,20,23-24H,3-4,6,8-11H2,1-2H3;4,6,11,13-14,16,19,22-23H,3,5,7-10H2,1-2H3;3-4,6,11,13-14,16,19,22-23H,1,5,7-10H2,2H3/t11-,14?,15-,17?,20+,21+;12-,14?,15-,17?,20+,21+;2*11-,13?,14-,16?,19+,20+/m1111/s1
• InChIKey: JHZQSSOCXNTRJL-UBABLDPISA-N
• XLogP: 10.53
• TPSA: 211.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1341.78
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?

The IUPAC name of (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 158922414) is (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

What is the SMILES notation for (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?

The canonical SMILES for (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is C=C[C@@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(O)CCC3[C@H]1C5.CCC[C@@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(O)CCC3[C@H]1C5.CC[C@@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(O)CCC3[C@H]1C5.C[C@H](C1CC1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(O)CCC3[C@H]1C5.

What is the InChIKey of (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?

The InChIKey is JHZQSSOCXNTRJL-UBABLDPISA-N. The full InChI is InChI=1S/C21H27NO3.C21H29NO3.C20H27NO3.C20H25NO3/c1-11(12-2-3-12)22-9-8-21-14-5-7-17(24)20(21)25-19-16(23)6-4-13(18(19)21)10-15(14)22;1-3-4-12(2)22-10-9-21-14-6-8-17(24)20(21)25-19-16(23)7-5-13(18(19)21)11-15(14)22;2*1-3-11(2)21-9-8-20-13-5-7-16(23)19(20)24-18-15(22)6-4-12(17(18)20)10-14(13)21/h4,6,11-12,14-15,17,20,23-24H,2-3,5,7-10H2,1H3;5,7,12,14-15,17,20,23-24H,3-4,6,8-11H2,1-2H3;4,6,11,13-14,16,19,22-23H,3,5,7-10H2,1-2H3;3-4,6,11,13-14,16,19,22-23H,1,5,7-10H2,2H3/t11-,14?,15-,17?,20+,21+;12-,14?,15-,17?,20+,21+;2*11-,13?,14-,16?,19+,20+/m1111/s1.

What are the key properties of (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?

(4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 1341.78 g/mol, XLogP of 10.53, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 158922414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).