methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate

C25H19BrO5 — CID 98060627

About methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate

methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate (PubChem CID 98060627) has the molecular formula C25H19BrO5 and a molecular weight of 479.33 g/mol. Its IUPAC name is methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
• PubChem CID: 98060627
• Molecular Formula: C25H19BrO5
• Molecular Weight: 479.33 g/mol
• Exact Mass: 478.04
• IUPAC Name: methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
• SMILES: CC[C@@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)OC
• InChI: InChI=1S/C25H19BrO5/c1-3-24(21(27)15-8-11-16(26)12-9-15)20-19-17-7-5-4-6-14(17)10-13-18(19)31-23(29)25(20,24)22(28)30-2/h4-13,20H,3H2,1-2H3/t20-,24+,25+/m1/s1
• InChIKey: ZXPTXUOWQDMNMS-YNJKOYDBSA-N
• XLogP: 5.06
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.33
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate?

The IUPAC name of methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate (CID 98060627) is methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate.

What is the SMILES notation for methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate?

The canonical SMILES for methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate is CC[C@@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)OC.

What is the InChIKey of methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate?

The InChIKey is ZXPTXUOWQDMNMS-YNJKOYDBSA-N. The full InChI is InChI=1S/C25H19BrO5/c1-3-24(21(27)15-8-11-16(26)12-9-15)20-19-17-7-5-4-6-14(17)10-13-18(19)31-23(29)25(20,24)22(28)30-2/h4-13,20H,3H2,1-2H3/t20-,24+,25+/m1/s1.

What are the key properties of methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate?

methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate has a molecular weight of 479.33 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate is sourced from PubChem (CID 98060627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).