2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid

C28H40O9 — CID 73063634

About 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid

2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid (PubChem CID 73063634) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid
• PubChem CID: 73063634
• Molecular Formula: C28H40O9
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.27
• IUPAC Name: 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid
• SMILES: COC(=O)CC(OC1CCC2(C)C(=CCC3C2CCC2(C)C4C5COC4(C)OC32O5)C1)OC(C)C(=O)O
• InChI: InChI=1S/C28H40O9/c1-15(24(30)31)34-22(13-21(29)32-5)35-17-8-10-25(2)16(12-17)6-7-19-18(25)9-11-26(3)23-20-14-33-27(23,4)37-28(19,26)36-20/h6,15,17-20,22-23H,7-14H2,1-5H3,(H,30,31)
• InChIKey: LAGKFZXTTOABAX-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid?

The IUPAC name of 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid (CID 73063634) is 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid.

What is the SMILES notation for 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid?

The canonical SMILES for 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid is COC(=O)CC(OC1CCC2(C)C(=CCC3C2CCC2(C)C4C5COC4(C)OC32O5)C1)OC(C)C(=O)O.

What is the InChIKey of 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid?

The InChIKey is LAGKFZXTTOABAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O9/c1-15(24(30)31)34-22(13-21(29)32-5)35-17-8-10-25(2)16(12-17)6-7-19-18(25)9-11-26(3)23-20-14-33-27(23,4)37-28(19,26)36-20/h6,15,17-20,22-23H,7-14H2,1-5H3,(H,30,31).

What are the key properties of 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid?

2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid has a molecular weight of 520.62 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid is sourced from PubChem (CID 73063634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).