6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C₁₂H₁₆O₄ — CID 117321993

About 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 117321993) has the molecular formula C₁₂H₁₆O₄ and a molecular weight of 224.26 g/mol. Its IUPAC name is 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

• Compound Name: 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
• PubChem CID: 117321993
• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.26 g/mol
• Exact Mass: 224.10
• IUPAC Name: 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
• SMILES: CC(CO)c1c(O)ccc2c1OCCCO2
• InChI: InChI=1S/C12H16O4/c1-8(7-13)11-9(14)3-4-10-12(11)16-6-2-5-15-10/h3-4,8,13-14H,2,5-7H2,1H3
• InChIKey: MBGBYOVQUTWRHU-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.26
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?

The IUPAC name of 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 117321993) is 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

What is the SMILES notation for 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?

The canonical SMILES for 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is CC(CO)c1c(O)ccc2c1OCCCO2.

What is the InChIKey of 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?

The InChIKey is MBGBYOVQUTWRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(7-13)11-9(14)3-4-10-12(11)16-6-2-5-15-10/h3-4,8,13-14H,2,5-7H2,1H3.

What are the key properties of 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?

6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 224.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 117321993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117321993 — identifiers, structure, computed properties (public domain)

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