(5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate

C36H44O11 — CID 162817251

About (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate

(5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate (PubChem CID 162817251) has the molecular formula C36H44O11 and a molecular weight of 652.74 g/mol. Its IUPAC name is (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate.

Molecular Properties

• Compound Name: (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate
• PubChem CID: 162817251
• Molecular Formula: C36H44O11
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.29
• IUPAC Name: (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate
• SMILES: CC(=O)OC1C(C)=CC2C1(OC(C)=O)CC(COC(=O)Cc1ccccc1)=CC1C3C(C)(C)C3(OC(C)=O)C(OC(C)=O)C(C)C12O
• InChI: InChI=1S/C36H44O11/c1-19-14-28-34(46-23(5)39,31(19)44-21(3)37)17-26(18-43-29(41)16-25-12-10-9-11-13-25)15-27-30-33(7,8)36(30,47-24(6)40)32(45-22(4)38)20(2)35(27,28)42/h9-15,20,27-28,30-32,42H,16-18H2,1-8H3
• InChIKey: JGPFYIOBZPVWHS-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate?

The IUPAC name of (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate (CID 162817251) is (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate.

What is the SMILES notation for (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate?

The canonical SMILES for (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate is CC(=O)OC1C(C)=CC2C1(OC(C)=O)CC(COC(=O)Cc1ccccc1)=CC1C3C(C)(C)C3(OC(C)=O)C(OC(C)=O)C(C)C12O.

What is the InChIKey of (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate?

The InChIKey is JGPFYIOBZPVWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O11/c1-19-14-28-34(46-23(5)39,31(19)44-21(3)37)17-26(18-43-29(41)16-25-12-10-9-11-13-25)15-27-30-33(7,8)36(30,47-24(6)40)32(45-22(4)38)20(2)35(27,28)42/h9-15,20,27-28,30-32,42H,16-18H2,1-8H3.

What are the key properties of (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate?

(5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate has a molecular weight of 652.74 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate is sourced from PubChem (CID 162817251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).