14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid

C22H34O6 — CID 75072232

About 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid

14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid (PubChem CID 75072232) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid.

Molecular Properties

• Compound Name: 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid
• PubChem CID: 75072232
• Molecular Formula: C22H34O6
• Molecular Weight: 394.51 g/mol
• Exact Mass: 394.24
• IUPAC Name: 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid
• SMILES: COC1CC2C3=C(C(C)C)CCC3(C(=O)O)CCC2(C)C2OC(O)C1C2OC
• InChI: InChI=1S/C22H34O6/c1-11(2)12-6-7-22(20(24)25)9-8-21(3)13(16(12)22)10-14(26-4)15-17(27-5)18(21)28-19(15)23/h11,13-15,17-19,23H,6-10H2,1-5H3,(H,24,25)
• InChIKey: SJRSXOFCFKORFT-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.51
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid?

The IUPAC name of 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid (CID 75072232) is 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid.

What is the SMILES notation for 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid?

The canonical SMILES for 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid is COC1CC2C3=C(C(C)C)CCC3(C(=O)O)CCC2(C)C2OC(O)C1C2OC.

What is the InChIKey of 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid?

The InChIKey is SJRSXOFCFKORFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-11(2)12-6-7-22(20(24)25)9-8-21(3)13(16(12)22)10-14(26-4)15-17(27-5)18(21)28-19(15)23/h11,13-15,17-19,23H,6-10H2,1-5H3,(H,24,25).

What are the key properties of 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid?

14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid has a molecular weight of 394.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid is sourced from PubChem (CID 75072232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).