[(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate

C27H32ClNO8 — CID 58715627

About [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate

[(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate (PubChem CID 58715627) has the molecular formula C27H32ClNO8 and a molecular weight of 534.01 g/mol. Its IUPAC name is [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate.

Molecular Properties

• Compound Name: [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate
• PubChem CID: 58715627
• Molecular Formula: C27H32ClNO8
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.18
• IUPAC Name: [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate
• SMILES: COc1c(COC(=O)CCCCl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C27H32ClNO8/c1-15(30)29-20-10-8-17-19(14-37-23(32)7-6-12-28)25(34-3)27(36-5)26(35-4)24(17)16-9-11-22(33-2)21(31)13-18(16)20/h9,11,13,20H,6-8,10,12,14H2,1-5H3,(H,29,30)/t20-/m1/s1
• InChIKey: GSCXSXCAXJJJFU-HXUWFJFHSA-N
• XLogP: 3.93
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate?

The IUPAC name of [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate (CID 58715627) is [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate.

What is the SMILES notation for [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate?

The canonical SMILES for [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate is COc1c(COC(=O)CCCCl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2.

What is the InChIKey of [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate?

The InChIKey is GSCXSXCAXJJJFU-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32ClNO8/c1-15(30)29-20-10-8-17-19(14-37-23(32)7-6-12-28)25(34-3)27(36-5)26(35-4)24(17)16-9-11-22(33-2)21(31)13-18(16)20/h9,11,13,20H,6-8,10,12,14H2,1-5H3,(H,29,30)/t20-/m1/s1.

What are the key properties of [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate?

[(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate has a molecular weight of 534.01 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate is sourced from PubChem (CID 58715627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).