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

C30H26N4O8 — CID 122180885

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

(5S,5aS,8aR,9R)-5-(5-benzoyltetrazol-1-yl)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 122180885) has the molecular formula C30H26N4O8 and a molecular weight of 570.56 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-(5-benzoyltetrazol-1-yl)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (5S,5aS,8aR,9R)-5-(5-benzoyltetrazol-1-yl)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• PubChem CID: 122180885
• Molecular Formula: C30H26N4O8
• Molecular Weight: 570.56 g/mol
• Exact Mass: 570.18
• IUPAC Name: (5S,5aS,8aR,9R)-5-(5-benzoyltetrazol-1-yl)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3nnnc3C(=O)c3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C30H26N4O8/c1-37-22-9-16(10-23(38-2)28(22)39-3)24-17-11-20-21(42-14-41-20)12-18(17)26(19-13-40-30(36)25(19)24)34-29(31-32-33-34)27(35)15-7-5-4-6-8-15/h4-12,19,24-26H,13-14H2,1-3H3/t19-,24+,25-,26+/m0/s1
• InChIKey: IJJXFLVKFFZDHH-QNMIOERPSA-N
• XLogP: 3.18
• TPSA: 133.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (5S,5aS,8aR,9R)-5-(5-benzoyltetrazol-1-yl)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 122180885) is (5S,5aS,8aR,9R)-5-(5-benzoyltetrazol-1-yl)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

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

The canonical SMILES for (5S,5aS,8aR,9R)-5-(5-benzoyltetrazol-1-yl)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3nnnc3C(=O)c3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

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

The InChIKey is IJJXFLVKFFZDHH-QNMIOERPSA-N. The full InChI is InChI=1S/C30H26N4O8/c1-37-22-9-16(10-23(38-2)28(22)39-3)24-17-11-20-21(42-14-41-20)12-18(17)26(19-13-40-30(36)25(19)24)34-29(31-32-33-34)27(35)15-7-5-4-6-8-15/h4-12,19,24-26H,13-14H2,1-3H3/t19-,24+,25-,26+/m0/s1.

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

(5S,5aS,8aR,9R)-5-(5-benzoyltetrazol-1-yl)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 570.56 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aS,8aR,9R)-5-(5-benzoyltetrazol-1-yl)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 122180885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).