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

C32H32N2O8 — CID 72708659

About (5S,5aS,8aR,9R)-5-[(5-methoxy-1H-indol-3-yl)methylamino]-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-methoxy-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 72708659) has the molecular formula C32H32N2O8 and a molecular weight of 572.61 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[(5-methoxy-1H-indol-3-yl)methylamino]-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-methoxy-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• PubChem CID: 72708659
• Molecular Formula: C32H32N2O8
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.22
• IUPAC Name: (5S,5aS,8aR,9R)-5-[(5-methoxy-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• SMILES: COc1ccc2[nH]cc(CN[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)c2c1
• InChI: InChI=1S/C32H32N2O8/c1-36-18-5-6-23-19(9-18)17(12-33-23)13-34-30-21-11-25-24(41-15-42-25)10-20(21)28(29-22(30)14-40-32(29)35)16-7-26(37-2)31(39-4)27(8-16)38-3/h5-12,22,28-30,33-34H,13-15H2,1-4H3/t22-,28+,29-,30+/m0/s1
• InChIKey: QPHRGTGERYRQMN-GEYQZXRLSA-N
• XLogP: 4.70
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[(5-methoxy-1H-indol-3-yl)methylamino]-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-methoxy-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 72708659) is (5S,5aS,8aR,9R)-5-[(5-methoxy-1H-indol-3-yl)methylamino]-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-methoxy-1H-indol-3-yl)methylamino]-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-methoxy-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1ccc2[nH]cc(CN[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)c2c1.

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

The InChIKey is QPHRGTGERYRQMN-GEYQZXRLSA-N. The full InChI is InChI=1S/C32H32N2O8/c1-36-18-5-6-23-19(9-18)17(12-33-23)13-34-30-21-11-25-24(41-15-42-25)10-20(21)28(29-22(30)14-40-32(29)35)16-7-26(37-2)31(39-4)27(8-16)38-3/h5-12,22,28-30,33-34H,13-15H2,1-4H3/t22-,28+,29-,30+/m0/s1.

What are the key properties of (5S,5aS,8aR,9R)-5-[(5-methoxy-1H-indol-3-yl)methylamino]-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-methoxy-1H-indol-3-yl)methylamino]-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 572.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aS,8aR,9R)-5-[(5-methoxy-1H-indol-3-yl)methylamino]-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 72708659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).