(13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one

C31H22O4 — CID 98653843

About (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one

(13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one (PubChem CID 98653843) has the molecular formula C31H22O4 and a molecular weight of 458.51 g/mol. Its IUPAC name is (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one.

Molecular Properties

• Compound Name: (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
• PubChem CID: 98653843
• Molecular Formula: C31H22O4
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.15
• IUPAC Name: (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
• SMILES: C[C@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C31H22O4/c1-30(28(33)22-13-6-3-7-14-22)27-26-23-15-9-8-12-21(23)17-18-24(26)35-29(34)31(27,30)25(32)19-16-20-10-4-2-5-11-20/h2-19,27H,1H3/b19-16+/t27-,30-,31+/m1/s1
• InChIKey: DRACRFARLBOXGF-NYKBDARUSA-N
• XLogP: 6.01
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?

The IUPAC name of (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one (CID 98653843) is (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one.

What is the SMILES notation for (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?

The canonical SMILES for (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one is C[C@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)/C=C/c1ccccc1.

What is the InChIKey of (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?

The InChIKey is DRACRFARLBOXGF-NYKBDARUSA-N. The full InChI is InChI=1S/C31H22O4/c1-30(28(33)22-13-6-3-7-14-22)27-26-23-15-9-8-12-21(23)17-18-24(26)35-29(34)31(27,30)25(32)19-16-20-10-4-2-5-11-20/h2-19,27H,1H3/b19-16+/t27-,30-,31+/m1/s1.

What are the key properties of (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?

(13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one has a molecular weight of 458.51 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one is sourced from PubChem (CID 98653843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).