6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

C32H38O4 — CID 6163881

About 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (PubChem CID 6163881) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.

Molecular Properties

• Compound Name: 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
• PubChem CID: 6163881
• Molecular Formula: C32H38O4
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.28
• IUPAC Name: 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
• SMILES: C=C1CC2C(CCC3(C)C2CC2OC(C)(C)OC23C(=O)/C=C/c2ccccc2)C2(C)CCC(=O)C=C12
• InChI: InChI=1S/C32H38O4/c1-20-17-23-24(30(4)15-13-22(33)18-25(20)30)14-16-31(5)26(23)19-28-32(31,36-29(2,3)35-28)27(34)12-11-21-9-7-6-8-10-21/h6-12,18,23-24,26,28H,1,13-17,19H2,2-5H3/b12-11+
• InChIKey: OQULFLVTKZQDJS-VAWYXSNFSA-N
• XLogP: 6.47
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?

The IUPAC name of 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (CID 6163881) is 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.

What is the SMILES notation for 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?

The canonical SMILES for 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is C=C1CC2C(CCC3(C)C2CC2OC(C)(C)OC23C(=O)/C=C/c2ccccc2)C2(C)CCC(=O)C=C12.

What is the InChIKey of 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?

The InChIKey is OQULFLVTKZQDJS-VAWYXSNFSA-N. The full InChI is InChI=1S/C32H38O4/c1-20-17-23-24(30(4)15-13-22(33)18-25(20)30)14-16-31(5)26(23)19-28-32(31,36-29(2,3)35-28)27(34)12-11-21-9-7-6-8-10-21/h6-12,18,23-24,26,28H,1,13-17,19H2,2-5H3/b12-11+.

What are the key properties of 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?

6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one has a molecular weight of 486.65 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,9,13-tetramethyl-19-methylidene-8-[(E)-3-phenylprop-2-enoyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is sourced from PubChem (CID 6163881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).