(1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate

C32H40O7 — CID 85227957

About (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate

(1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate (PubChem CID 85227957) has the molecular formula C32H40O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate.

Molecular Properties

• Compound Name: (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate
• PubChem CID: 85227957
• Molecular Formula: C32H40O7
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.28
• IUPAC Name: (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate
• SMILES: C=C1CCC2C(C=C(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)Cc4ccccc4)C3C1OC(C)=O)C2(C)C
• InChI: InChI=1S/C32H40O7/c1-18-13-14-24-25(31(24,6)7)15-19(2)30(36)32(39-22(5)34)17-20(3)29(27(32)28(18)37-21(4)33)38-26(35)16-23-11-9-8-10-12-23/h8-12,15,20,24-25,27-29H,1,13-14,16-17H2,2-7H3
• InChIKey: YTCGWKBKPYSRNN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate?

The IUPAC name of (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate (CID 85227957) is (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate.

What is the SMILES notation for (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate?

The canonical SMILES for (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate is C=C1CCC2C(C=C(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)Cc4ccccc4)C3C1OC(C)=O)C2(C)C.

What is the InChIKey of (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate?

The InChIKey is YTCGWKBKPYSRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O7/c1-18-13-14-24-25(31(24,6)7)15-19(2)30(36)32(39-22(5)34)17-20(3)29(27(32)28(18)37-21(4)33)38-26(35)16-23-11-9-8-10-12-23/h8-12,15,20,24-25,27-29H,1,13-14,16-17H2,2-7H3.

What are the key properties of (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate?

(1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate has a molecular weight of 536.67 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate is sourced from PubChem (CID 85227957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).