(2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate

C24H36O11 — CID 162994044

About (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate

(2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate (PubChem CID 162994044) has the molecular formula C24H36O11 and a molecular weight of 500.54 g/mol. Its IUPAC name is (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate.

Molecular Properties

• Compound Name: (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate
• PubChem CID: 162994044
• Molecular Formula: C24H36O11
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.23
• IUPAC Name: (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate
• SMILES: C=C1C(O)C2C(O)C(C)CC2(OC(C)=O)C2(O)OC(C(=O)C2C)C(C)(C)C(O)C(O)C1OC(C)=O
• InChI: InChI=1S/C24H36O11/c1-9-8-23(34-13(5)26)14(15(9)27)16(28)10(2)19(33-12(4)25)18(30)20(31)22(6,7)21-17(29)11(3)24(23,32)35-21/h9,11,14-16,18-21,27-28,30-32H,2,8H2,1,3-7H3
• InChIKey: QCCPFILGSBBQDJ-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate?

The IUPAC name of (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate (CID 162994044) is (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate.

What is the SMILES notation for (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate?

The canonical SMILES for (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate is C=C1C(O)C2C(O)C(C)CC2(OC(C)=O)C2(O)OC(C(=O)C2C)C(C)(C)C(O)C(O)C1OC(C)=O.

What is the InChIKey of (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate?

The InChIKey is QCCPFILGSBBQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O11/c1-9-8-23(34-13(5)26)14(15(9)27)16(28)10(2)19(33-12(4)25)18(30)20(31)22(6,7)21-17(29)11(3)24(23,32)35-21/h9,11,14-16,18-21,27-28,30-32H,2,8H2,1,3-7H3.

What are the key properties of (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate?

(2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate has a molecular weight of 500.54 g/mol, XLogP of -0.79, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyloxy-1,5,7,10,11-pentahydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl) acetate is sourced from PubChem (CID 162994044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).