methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate

C28H42O8S2 — CID 11410526

About methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate

methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate (PubChem CID 11410526) has the molecular formula C28H42O8S2 and a molecular weight of 570.77 g/mol. Its IUPAC name is methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate
• PubChem CID: 11410526
• Molecular Formula: C28H42O8S2
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.23
• IUPAC Name: methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate
• SMILES: CCC[C@H](O)C[C@@H]1CC[C@H]([C@@H](C)[C@@H]2OS(=O)(=O)[C@H]3C[C@H]([C@@H](C)C(=O)OC)O[C@@]3(Sc3ccccc3)[C@H]2C)O1
• InChI: InChI=1S/C28H42O8S2/c1-6-10-20(29)15-21-13-14-23(34-21)17(2)26-19(4)28(37-22-11-8-7-9-12-22)25(38(31,32)36-26)16-24(35-28)18(3)27(30)33-5/h7-9,11-12,17-21,23-26,29H,6,10,13-16H2,1-5H3/t17-,18-,19+,20+,21+,23-,24-,25+,26+,28-/m1/s1
• InChIKey: ASAGVWNHGYUHEM-IZUPSJDESA-N
• XLogP: 4.54
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate?

The IUPAC name of methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate (CID 11410526) is methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate.

What is the SMILES notation for methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate?

The canonical SMILES for methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate is CCC[C@H](O)C[C@@H]1CC[C@H]([C@@H](C)[C@@H]2OS(=O)(=O)[C@H]3C[C@H]([C@@H](C)C(=O)OC)O[C@@]3(Sc3ccccc3)[C@H]2C)O1.

What is the InChIKey of methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate?

The InChIKey is ASAGVWNHGYUHEM-IZUPSJDESA-N. The full InChI is InChI=1S/C28H42O8S2/c1-6-10-20(29)15-21-13-14-23(34-21)17(2)26-19(4)28(37-22-11-8-7-9-12-22)25(38(31,32)36-26)16-24(35-28)18(3)27(30)33-5/h7-9,11-12,17-21,23-26,29H,6,10,13-16H2,1-5H3/t17-,18-,19+,20+,21+,23-,24-,25+,26+,28-/m1/s1.

What are the key properties of methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate?

methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate has a molecular weight of 570.77 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate is sourced from PubChem (CID 11410526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).