(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C28H33NO7S2 — CID 164613494

About (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 164613494) has the molecular formula C28H33NO7S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• PubChem CID: 164613494
• Molecular Formula: C28H33NO7S2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.17
• IUPAC Name: (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](SSCCCN3CCCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C28H33NO7S2/c1-32-22-10-16(11-23(33-2)26(22)30)24-17-12-20-21(36-15-35-20)13-18(17)27(19-14-34-28(31)25(19)24)38-37-9-5-8-29-6-3-4-7-29/h10-13,19,24-25,27,30H,3-9,14-15H2,1-2H3/t19-,24+,25-,27+/m0/s1
• InChIKey: XNEYEISTECBCHD-AIXNUKSASA-N
• XLogP: 4.98
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The IUPAC name of (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 164613494) is (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

What is the SMILES notation for (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The canonical SMILES for (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](SSCCCN3CCCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.

What is the InChIKey of (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The InChIKey is XNEYEISTECBCHD-AIXNUKSASA-N. The full InChI is InChI=1S/C28H33NO7S2/c1-32-22-10-16(11-23(33-2)26(22)30)24-17-12-20-21(36-15-35-20)13-18(17)27(19-14-34-28(31)25(19)24)38-37-9-5-8-29-6-3-4-7-29/h10-13,19,24-25,27,30H,3-9,14-15H2,1-2H3/t19-,24+,25-,27+/m0/s1.

What are the key properties of (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 559.71 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 164613494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).