[4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate

C31H30O9S — CID 11319169

About [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate

[4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate (PubChem CID 11319169) has the molecular formula C31H30O9S and a molecular weight of 578.64 g/mol. Its IUPAC name is [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate.

Molecular Properties

• Compound Name: [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
• PubChem CID: 11319169
• Molecular Formula: C31H30O9S
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.16
• IUPAC Name: [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
• SMILES: CCS[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC(=O)OCc4ccccc4)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
• InChI: InChI=1S/C31H30O9S/c1-4-41-29-20-13-23-22(38-16-39-23)12-19(20)26(27-21(29)15-36-30(27)32)18-10-24(34-2)28(25(11-18)35-3)40-31(33)37-14-17-8-6-5-7-9-17/h5-13,21,26-27,29H,4,14-16H2,1-3H3/t21-,26+,27-,29+/m0/s1
• InChIKey: BUKITVKXRKYBJR-XNLUEZIFSA-N
• XLogP: 5.88
• TPSA: 98.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate?

The IUPAC name of [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate (CID 11319169) is [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate.

What is the SMILES notation for [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate?

The canonical SMILES for [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate is CCS[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC(=O)OCc4ccccc4)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3.

What is the InChIKey of [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate?

The InChIKey is BUKITVKXRKYBJR-XNLUEZIFSA-N. The full InChI is InChI=1S/C31H30O9S/c1-4-41-29-20-13-23-22(38-16-39-23)12-19(20)26(27-21(29)15-36-30(27)32)18-10-24(34-2)28(25(11-18)35-3)40-31(33)37-14-17-8-6-5-7-9-17/h5-13,21,26-27,29H,4,14-16H2,1-3H3/t21-,26+,27-,29+/m0/s1.

What are the key properties of [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate?

[4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate has a molecular weight of 578.64 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate is sourced from PubChem (CID 11319169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).