(2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate

C26H36O12 — CID 74323417

About (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate

(2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate (PubChem CID 74323417) has the molecular formula C26H36O12 and a molecular weight of 540.56 g/mol. Its IUPAC name is (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate.

Molecular Properties

• Compound Name: (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate
• PubChem CID: 74323417
• Molecular Formula: C26H36O12
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.22
• IUPAC Name: (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate
• SMILES: CC(=O)OC1CC(O)C(C)=CC2OC(=O)C3(C)OC23C(OC(C)=O)C2C(C)(O)C(O)CC(OC(C)=O)C12C
• InChI: InChI=1S/C26H36O12/c1-11-8-19-26(25(7,38-26)22(32)37-19)21(36-14(4)29)20-23(5,17(9-15(11)30)34-12(2)27)18(35-13(3)28)10-16(31)24(20,6)33/h8,15-21,30-31,33H,9-10H2,1-7H3
• InChIKey: KYFOODBGWIXULD-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 178.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate?

The IUPAC name of (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate (CID 74323417) is (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate.

What is the SMILES notation for (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate?

The canonical SMILES for (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate is CC(=O)OC1CC(O)C(C)=CC2OC(=O)C3(C)OC23C(OC(C)=O)C2C(C)(O)C(O)CC(OC(C)=O)C12C.

What is the InChIKey of (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate?

The InChIKey is KYFOODBGWIXULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O12/c1-11-8-19-26(25(7,38-26)22(32)37-19)21(36-14(4)29)20-23(5,17(9-15(11)30)34-12(2)27)18(35-13(3)28)10-16(31)24(20,6)33/h8,15-21,30-31,33H,9-10H2,1-7H3.

What are the key properties of (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate?

(2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate has a molecular weight of 540.56 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate is sourced from PubChem (CID 74323417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).