methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate

C25H24N4O9 — CID 122180883

About methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate

methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate (PubChem CID 122180883) has the molecular formula C25H24N4O9 and a molecular weight of 524.49 g/mol. Its IUPAC name is methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate
• PubChem CID: 122180883
• Molecular Formula: C25H24N4O9
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.15
• IUPAC Name: methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate
• SMILES: COC(=O)c1nnnn1[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
• InChI: InChI=1S/C25H24N4O9/c1-32-17-5-11(6-18(33-2)22(17)34-3)19-12-7-15-16(38-10-37-15)8-13(12)21(14-9-36-24(30)20(14)19)29-23(25(31)35-4)26-27-28-29/h5-8,14,19-21H,9-10H2,1-4H3/t14-,19+,20-,21+/m0/s1
• InChIKey: FOKVQVLAEGXQGL-MYDCNYLUSA-N
• XLogP: 1.74
• TPSA: 142.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate?

The IUPAC name of methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate (CID 122180883) is methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate.

What is the SMILES notation for methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate?

The canonical SMILES for methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate is COC(=O)c1nnnn1[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3.

What is the InChIKey of methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate?

The InChIKey is FOKVQVLAEGXQGL-MYDCNYLUSA-N. The full InChI is InChI=1S/C25H24N4O9/c1-32-17-5-11(6-18(33-2)22(17)34-3)19-12-7-15-16(38-10-37-15)8-13(12)21(14-9-36-24(30)20(14)19)29-23(25(31)35-4)26-27-28-29/h5-8,14,19-21H,9-10H2,1-4H3/t14-,19+,20-,21+/m0/s1.

What are the key properties of methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate?

methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate has a molecular weight of 524.49 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate is sourced from PubChem (CID 122180883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).