9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid

C26H42O10 — CID 44715368

About 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid

9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid (PubChem CID 44715368) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid.

Molecular Properties

• Compound Name: 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
• PubChem CID: 44715368
• Molecular Formula: C26H42O10
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.28
• IUPAC Name: 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
• SMILES: CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C
• InChI: InChI=1S/C26H42O10/c1-22(9-10-34-20-19(31)18(30)17(29)14(12-27)35-20)7-8-26-24(3)6-4-5-23(2,21(32)33)15(24)11-16(28)25(26,13-22)36-26/h14-20,27-31H,4-13H2,1-3H3,(H,32,33)
• InChIKey: YKVWDRYOZQXKSV-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 169.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?

The IUPAC name of 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid (CID 44715368) is 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid.

What is the SMILES notation for 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?

The canonical SMILES for 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid is CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C.

What is the InChIKey of 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?

The InChIKey is YKVWDRYOZQXKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O10/c1-22(9-10-34-20-19(31)18(30)17(29)14(12-27)35-20)7-8-26-24(3)6-4-5-23(2,21(32)33)15(24)11-16(28)25(26,13-22)36-26/h14-20,27-31H,4-13H2,1-3H3,(H,32,33).

What are the key properties of 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?

9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid has a molecular weight of 514.61 g/mol, XLogP of 0.55, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid is sourced from PubChem (CID 44715368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).