benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate

C36H30O12 — CID 67269804

About benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate

benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate (PubChem CID 67269804) has the molecular formula C36H30O12 and a molecular weight of 654.62 g/mol. Its IUPAC name is benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate.

Molecular Properties

• Compound Name: benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate
• PubChem CID: 67269804
• Molecular Formula: C36H30O12
• Molecular Weight: 654.62 g/mol
• Exact Mass: 654.17
• IUPAC Name: benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate
• SMILES: COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC(=O)OCc2ccccc2)c1OC(=O)OCc1ccccc1
• InChI: InChI=1S/C36H30O12/c1-41-28-12-22(30-23-14-26-27(46-19-45-26)15-24(23)32(37)25-18-42-34(38)31(25)30)13-29(47-35(39)43-16-20-8-4-2-5-9-20)33(28)48-36(40)44-17-21-10-6-3-7-11-21/h2-15,25,30-32,37H,16-19H2,1H3
• InChIKey: GPDNXBGJSKOINW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 145.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate?

The IUPAC name of benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate (CID 67269804) is benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate.

What is the SMILES notation for benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate?

The canonical SMILES for benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate is COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC(=O)OCc2ccccc2)c1OC(=O)OCc1ccccc1.

What is the InChIKey of benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate?

The InChIKey is GPDNXBGJSKOINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O12/c1-41-28-12-22(30-23-14-26-27(46-19-45-26)15-24(23)32(37)25-18-42-34(38)31(25)30)13-29(47-35(39)43-16-20-8-4-2-5-9-20)33(28)48-36(40)44-17-21-10-6-3-7-11-21/h2-15,25,30-32,37H,16-19H2,1H3.

What are the key properties of benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate?

benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate has a molecular weight of 654.62 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate is sourced from PubChem (CID 67269804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).