(7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate

C28H36O9 — CID 162973141

About (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate

(7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate (PubChem CID 162973141) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate
• PubChem CID: 162973141
• Molecular Formula: C28H36O9
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.24
• IUPAC Name: (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate
• SMILES: CC(=O)OC1CC2C(OC(C)=O)C3(OC2(C)C)C(C)(O)CC(O)C(OC(=O)C=Cc2ccccc2)C13C
• InChI: InChI=1S/C28H36O9/c1-16(29)34-21-14-19-23(35-17(2)30)28(37-25(19,3)4)26(5,33)15-20(31)24(27(21,28)6)36-22(32)13-12-18-10-8-7-9-11-18/h7-13,19-21,23-24,31,33H,14-15H2,1-6H3
• InChIKey: FLZISSGGAGGMDS-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate?

The IUPAC name of (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate (CID 162973141) is (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate.

What is the SMILES notation for (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate?

The canonical SMILES for (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate is CC(=O)OC1CC2C(OC(C)=O)C3(OC2(C)C)C(C)(O)CC(O)C(OC(=O)C=Cc2ccccc2)C13C.

What is the InChIKey of (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate?

The InChIKey is FLZISSGGAGGMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O9/c1-16(29)34-21-14-19-23(35-17(2)30)28(37-25(19,3)4)26(5,33)15-20(31)24(27(21,28)6)36-22(32)13-12-18-10-8-7-9-11-18/h7-13,19-21,23-24,31,33H,14-15H2,1-6H3.

What are the key properties of (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate?

(7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate has a molecular weight of 516.59 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 162973141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).