(3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

C24H24IN3O3 — CID 71574620

About (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 71574620) has the molecular formula C24H24IN3O3 and a molecular weight of 529.38 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

• Compound Name: (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
• PubChem CID: 71574620
• Molecular Formula: C24H24IN3O3
• Molecular Weight: 529.38 g/mol
• Exact Mass: 529.09
• IUPAC Name: (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
• SMILES: Cc1cc(OCc2cnnn2-c2cccc(I)c2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
• InChI: InChI=1S/C24H24IN3O3/c1-13-9-21(15(3)22-19(13)7-8-20-14(2)24(29)31-23(20)22)30-12-18-11-26-27-28(18)17-6-4-5-16(25)10-17/h4-6,9-11,14,20,23H,7-8,12H2,1-3H3/t14-,20-,23+/m0/s1
• InChIKey: BTLFNWBEVZVRHB-MHALITNNSA-N
• XLogP: 4.86
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?

The IUPAC name of (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574620) is (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

What is the SMILES notation for (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?

The canonical SMILES for (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is Cc1cc(OCc2cnnn2-c2cccc(I)c2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21.

What is the InChIKey of (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?

The InChIKey is BTLFNWBEVZVRHB-MHALITNNSA-N. The full InChI is InChI=1S/C24H24IN3O3/c1-13-9-21(15(3)22-19(13)7-8-20-14(2)24(29)31-23(20)22)30-12-18-11-26-27-28(18)17-6-4-5-16(25)10-17/h4-6,9-11,14,20,23H,7-8,12H2,1-3H3/t14-,20-,23+/m0/s1.

What are the key properties of (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?

(3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 529.38 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).