2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one

C26H30O5 — CID 58749190

About 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one

2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one (PubChem CID 58749190) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one.

Molecular Properties

• Compound Name: 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one
• PubChem CID: 58749190
• Molecular Formula: C26H30O5
• Molecular Weight: 422.52 g/mol
• Exact Mass: 422.21
• IUPAC Name: 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one
• SMILES: CCCC#Cc1cc(C)cc2c1Oc1ccc(C(O)CC(C)C)c(OC)c1C(=O)OC2
• InChI: InChI=1S/C26H30O5/c1-6-7-8-9-18-13-17(4)14-19-15-30-26(28)23-22(31-24(18)19)11-10-20(25(23)29-5)21(27)12-16(2)3/h10-11,13-14,16,21,27H,6-7,12,15H2,1-5H3
• InChIKey: KYXBCMTUCZICOS-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one?

The IUPAC name of 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one (CID 58749190) is 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one.

What is the SMILES notation for 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one?

The canonical SMILES for 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one is CCCC#Cc1cc(C)cc2c1Oc1ccc(C(O)CC(C)C)c(OC)c1C(=O)OC2.

What is the InChIKey of 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one?

The InChIKey is KYXBCMTUCZICOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5/c1-6-7-8-9-18-13-17(4)14-19-15-30-26(28)23-22(31-24(18)19)11-10-20(25(23)29-5)21(27)12-16(2)3/h10-11,13-14,16,21,27H,6-7,12,15H2,1-5H3.

What are the key properties of 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one?

2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one has a molecular weight of 422.52 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one is sourced from PubChem (CID 58749190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).