(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate

C28H40O9 — CID 78146447

About (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate

(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate (PubChem CID 78146447) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate.

Molecular Properties

• Compound Name: (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
• PubChem CID: 78146447
• Molecular Formula: C28H40O9
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.27
• IUPAC Name: (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
• SMILES: C=C1C(O)CCC2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(OC(C)=O)C12)C3(C)C
• InChI: InChI=1S/C28H40O9/c1-13-20(33)10-11-28(9)23(13)24(35-16(4)30)19-12-21(34-15(3)29)14(2)22(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-21,23-26,33H,1,10-12H2,2-9H3
• InChIKey: UVSUZWKQQLMVQV-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate?

The IUPAC name of (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate (CID 78146447) is (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate.

What is the SMILES notation for (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate?

The canonical SMILES for (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate is C=C1C(O)CCC2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(OC(C)=O)C12)C3(C)C.

What is the InChIKey of (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate?

The InChIKey is UVSUZWKQQLMVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O9/c1-13-20(33)10-11-28(9)23(13)24(35-16(4)30)19-12-21(34-15(3)29)14(2)22(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-21,23-26,33H,1,10-12H2,2-9H3.

What are the key properties of (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate?

(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate has a molecular weight of 520.62 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate is sourced from PubChem (CID 78146447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).