(1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate

C36H50O16 — CID 163019029

About (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate

(1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate (PubChem CID 163019029) has the molecular formula C36H50O16 and a molecular weight of 738.78 g/mol. Its IUPAC name is (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate.

Molecular Properties

• Compound Name: (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate
• PubChem CID: 163019029
• Molecular Formula: C36H50O16
• Molecular Weight: 738.78 g/mol
• Exact Mass: 738.31
• IUPAC Name: (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate
• SMILES: C=C1C(OC(C)=O)C(OC(=O)C(C)C)C(OC(C)=O)C(C)(C)C2OC2C(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O
• InChI: InChI=1S/C36H50O16/c1-15(2)33(44)50-28-26(46-19(6)38)16(3)25(45-18(5)37)24-30(47-20(7)39)35(13,51-22(9)41)14-36(24,52-23(10)42)29(43)17(4)27-31(49-27)34(11,12)32(28)48-21(8)40/h15,17,24-28,30-32H,3,14H2,1-2,4-13H3
• InChIKey: MBQJEJCDRDNKGX-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 213.70 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.78
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate?

The IUPAC name of (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate (CID 163019029) is (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate.

What is the SMILES notation for (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate?

The canonical SMILES for (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate is C=C1C(OC(C)=O)C(OC(=O)C(C)C)C(OC(C)=O)C(C)(C)C2OC2C(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O.

What is the InChIKey of (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate?

The InChIKey is MBQJEJCDRDNKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O16/c1-15(2)33(44)50-28-26(46-19(6)38)16(3)25(45-18(5)37)24-30(47-20(7)39)35(13,51-22(9)41)14-36(24,52-23(10)42)29(43)17(4)27-31(49-27)34(11,12)32(28)48-21(8)40/h15,17,24-28,30-32H,3,14H2,1-2,4-13H3.

What are the key properties of (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate?

(1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate has a molecular weight of 738.78 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate is sourced from PubChem (CID 163019029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).