(1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H34N2O4 — CID 99976539

About (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99976539) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 99976539
• Molecular Formula: C26H34N2O4
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.25
• IUPAC Name: (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C26H34N2O4/c1-25-6-3-7-26(15-31-26)22(25)9-18-19(24(30)32-21(18)10-25)14-27-11-16-8-17(13-27)20-4-2-5-23(29)28(20)12-16/h2,4-5,16-19,21-22H,3,6-15H2,1H3/t16-,17+,18+,19+,21+,22-,25+,26+/m0/s1
• InChIKey: OPYGUEHXILVUGD-UWAUNPPYSA-N
• XLogP: 2.79
• TPSA: 64.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99976539) is (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is OPYGUEHXILVUGD-UWAUNPPYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-25-6-3-7-26(15-31-26)22(25)9-18-19(24(30)32-21(18)10-25)14-27-11-16-8-17(13-27)20-4-2-5-23(29)28(20)12-16/h2,4-5,16-19,21-22H,3,6-15H2,1H3/t16-,17+,18+,19+,21+,22-,25+,26+/m0/s1.

What are the key properties of (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 438.57 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99976539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).