(4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol

C39H46N2O8 — CID 161378809

About (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol

(4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol (PubChem CID 161378809) has the molecular formula C39H46N2O8 and a molecular weight of 670.80 g/mol. Its IUPAC name is (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol.

Molecular Properties

• Compound Name: (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol
• PubChem CID: 161378809
• Molecular Formula: C39H46N2O8
• Molecular Weight: 670.80 g/mol
• Exact Mass: 670.33
• IUPAC Name: (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol
• SMILES: CC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.CN1CC[C@@]23C4=CCC5(OCCO5)[C@@H]2Oc2c(O)ccc(c23)C[C@H]41.OCCO
• InChI: InChI=1S/C19H21NO4.C18H19NO2.C2H6O2/c1-20-7-6-18-12-4-5-19(22-8-9-23-19)17(18)24-16-14(21)3-2-11(15(16)18)10-13(12)20;1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2;3-1-2-4/h2-4,13,17,21H,5-10H2,1H3;3-6,13,17,20H,7-9H2,1-2H3;3-4H,1-2H2/t13-,17-,18+;13-,17+,18+;/m11./s1
• InChIKey: VRLBYCOGQJELFE-DGAIXGHDSA-N
• XLogP: 3.23
• TPSA: 124.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol?

The IUPAC name of (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol (CID 161378809) is (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol.

What is the SMILES notation for (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol?

The canonical SMILES for (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol is CC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.CN1CC[C@@]23C4=CCC5(OCCO5)[C@@H]2Oc2c(O)ccc(c23)C[C@H]41.OCCO.

What is the InChIKey of (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol?

The InChIKey is VRLBYCOGQJELFE-DGAIXGHDSA-N. The full InChI is InChI=1S/C19H21NO4.C18H19NO2.C2H6O2/c1-20-7-6-18-12-4-5-19(22-8-9-23-19)17(18)24-16-14(21)3-2-11(15(16)18)10-13(12)20;1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2;3-1-2-4/h2-4,13,17,21H,5-10H2,1H3;3-6,13,17,20H,7-9H2,1-2H3;3-4H,1-2H2/t13-,17-,18+;13-,17+,18+;/m11./s1.

What are the key properties of (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol?

(4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol has a molecular weight of 670.80 g/mol, XLogP of 3.23, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol is sourced from PubChem (CID 161378809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).