[9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate

C30H35NO7 — CID 58749410

About [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate

[9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 58749410) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate
• PubChem CID: 58749410
• Molecular Formula: C30H35NO7
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.24
• IUPAC Name: [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate
• SMILES: C=Cc1c(C)cc(OC(=O)N2CC3CCC3C2)c2c1COC(=O)c1c(ccc([C@@H](O)CC(C)C)c1OC)O2
• InChI: InChI=1S/C30H35NO7/c1-6-20-17(4)12-25(38-30(34)31-13-18-7-8-19(18)14-31)27-22(20)15-36-29(33)26-24(37-27)10-9-21(28(26)35-5)23(32)11-16(2)3/h6,9-10,12,16,18-19,23,32H,1,7-8,11,13-15H2,2-5H3/t18?,19?,23-/m0/s1
• InChIKey: JEZCTLKPJBHJGD-XWEVFREBSA-N
• XLogP: 6.03
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate?

The IUPAC name of [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 58749410) is [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate.

What is the SMILES notation for [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate?

The canonical SMILES for [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate is C=Cc1c(C)cc(OC(=O)N2CC3CCC3C2)c2c1COC(=O)c1c(ccc([C@@H](O)CC(C)C)c1OC)O2.

What is the InChIKey of [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate?

The InChIKey is JEZCTLKPJBHJGD-XWEVFREBSA-N. The full InChI is InChI=1S/C30H35NO7/c1-6-20-17(4)12-25(38-30(34)31-13-18-7-8-19(18)14-31)27-22(20)15-36-29(33)26-24(37-27)10-9-21(28(26)35-5)23(32)11-16(2)3/h6,9-10,12,16,18-19,23,32H,1,7-8,11,13-15H2,2-5H3/t18?,19?,23-/m0/s1.

What are the key properties of [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate?

[9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 521.61 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-ethenyl-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 58749410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).