[2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium

C25H38NO6+ — CID 4979194

About [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium

[2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium (PubChem CID 4979194) has the molecular formula C25H38NO6+ and a molecular weight of 448.58 g/mol. Its IUPAC name is [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium.

Molecular Properties

• Compound Name: [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium
• PubChem CID: 4979194
• Molecular Formula: C25H38NO6+
• Molecular Weight: 448.58 g/mol
• Exact Mass: 448.27
• IUPAC Name: [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium
• SMILES: COc1cc2c(c(OCC(O)C[NH2+]C(C)C)c1)C(=O)OC(C)CCCC(=O)CCCC=C2
• InChI: InChI=1S/C25H37NO6/c1-17(2)26-15-21(28)16-31-23-14-22(30-4)13-19-10-6-5-7-11-20(27)12-8-9-18(3)32-25(29)24(19)23/h6,10,13-14,17-18,21,26,28H,5,7-9,11-12,15-16H2,1-4H3/p+1
• InChIKey: LMFGSZBVOQSYSJ-UHFFFAOYSA-O
• XLogP: 2.89
• TPSA: 98.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.58
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium?

The IUPAC name of [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium (CID 4979194) is [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium.

What is the SMILES notation for [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium?

The canonical SMILES for [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium is COc1cc2c(c(OCC(O)C[NH2+]C(C)C)c1)C(=O)OC(C)CCCC(=O)CCCC=C2.

What is the InChIKey of [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium?

The InChIKey is LMFGSZBVOQSYSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H37NO6/c1-17(2)26-15-21(28)16-31-23-14-22(30-4)13-19-10-6-5-7-11-20(27)12-8-9-18(3)32-25(29)24(19)23/h6,10,13-14,17-18,21,26,28H,5,7-9,11-12,15-16H2,1-4H3/p+1.

What are the key properties of [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium?

[2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium has a molecular weight of 448.58 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium is sourced from PubChem (CID 4979194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).