6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one

C28H35NO7 — CID 142889751

About 6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one

6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one (PubChem CID 142889751) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is 6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one.

Molecular Properties

• Compound Name: 6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
• PubChem CID: 142889751
• Molecular Formula: C28H35NO7
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.24
• IUPAC Name: 6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
• SMILES: COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(OC(O)N3CC4CCC4C3)c1O2
• InChI: InChI=1S/C28H35NO7/c1-15(2)9-21(30)20-7-8-22-24(26(20)33-4)27(31)34-14-19-10-16(3)11-23(25(19)35-22)36-28(32)29-12-17-5-6-18(17)13-29/h7-8,10-11,15,17-18,21,28,30,32H,5-6,9,12-14H2,1-4H3/t17?,18?,21-,28?/m0/s1
• InChIKey: NVDZBXDJESSHMH-MDGVQLSRSA-N
• XLogP: 4.54
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one (CID 142889751) is 6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one.

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

The canonical SMILES for 6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one is COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(OC(O)N3CC4CCC4C3)c1O2.

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

The InChIKey is NVDZBXDJESSHMH-MDGVQLSRSA-N. The full InChI is InChI=1S/C28H35NO7/c1-15(2)9-21(30)20-7-8-22-24(26(20)33-4)27(31)34-14-19-10-16(3)11-23(25(19)35-22)36-28(32)29-12-17-5-6-18(17)13-29/h7-8,10-11,15,17-18,21,28,30,32H,5-6,9,12-14H2,1-4H3/t17?,18?,21-,28?/m0/s1.

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

6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one has a molecular weight of 497.59 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one is sourced from PubChem (CID 142889751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).