(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol

C39H48N2O8 — CID 161353019

About (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol

(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol (PubChem CID 161353019) has the molecular formula C39H48N2O8 and a molecular weight of 672.82 g/mol. Its IUPAC name is (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol.

Molecular Properties

• Compound Name: (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol
• PubChem CID: 161353019
• Molecular Formula: C39H48N2O8
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.34
• IUPAC Name: (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2(CCC3[C@H]1C5)OCCCO2.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2(CCC3[C@H]1C5)OCCO2
• InChI: InChI=1S/C20H25NO4.C19H23NO4/c1-21-8-7-19-13-5-6-20(23-9-2-10-24-20)18(19)25-17-15(22)4-3-12(16(17)19)11-14(13)21;1-20-7-6-18-12-4-5-19(22-8-9-23-19)17(18)24-16-14(21)3-2-11(15(16)18)10-13(12)20/h3-4,13-14,18,22H,2,5-11H2,1H3;2-3,12-13,17,21H,4-10H2,1H3/t13?,14-,18-,19+;12?,13-,17-,18+/m11/s1
• InChIKey: VOECHWHIMKTLJU-ULYRNVIGSA-N
• XLogP: 4.00
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol?

The IUPAC name of (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol (CID 161353019) is (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol.

What is the SMILES notation for (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol?

The canonical SMILES for (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2(CCC3[C@H]1C5)OCCCO2.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2(CCC3[C@H]1C5)OCCO2.

What is the InChIKey of (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol?

The InChIKey is VOECHWHIMKTLJU-ULYRNVIGSA-N. The full InChI is InChI=1S/C20H25NO4.C19H23NO4/c1-21-8-7-19-13-5-6-20(23-9-2-10-24-20)18(19)25-17-15(22)4-3-12(16(17)19)11-14(13)21;1-20-7-6-18-12-4-5-19(22-8-9-23-19)17(18)24-16-14(21)3-2-11(15(16)18)10-13(12)20/h3-4,13-14,18,22H,2,5-11H2,1H3;2-3,12-13,17,21H,4-10H2,1H3/t13?,14-,18-,19+;12?,13-,17-,18+/m11/s1.

What are the key properties of (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol?

(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol has a molecular weight of 672.82 g/mol, XLogP of 4.00, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol is sourced from PubChem (CID 161353019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).