methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate

C28H52O9SSi — CID 11444716

About methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate

methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate (PubChem CID 11444716) has the molecular formula C28H52O9SSi and a molecular weight of 592.87 g/mol. Its IUPAC name is methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate
• PubChem CID: 11444716
• Molecular Formula: C28H52O9SSi
• Molecular Weight: 592.87 g/mol
• Exact Mass: 592.31
• IUPAC Name: methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate
• SMILES: CCC[C@@H](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(O)[C@H]2C)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H52O9SSi/c1-11-12-21(37-39(9,10)27(5,6)7)15-20-13-14-22(34-20)17(2)25-19(4)28(30)24(38(31,32)36-25)16-23(35-28)18(3)26(29)33-8/h17-25,30H,11-16H2,1-10H3/t17-,18-,19+,20+,21+,22-,23-,24+,25+,28+/m1/s1
• InChIKey: LDYIRFUMDXFOBB-WJVDSKNHSA-N
• XLogP: 4.77
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.87
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate?

The IUPAC name of methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate (CID 11444716) is methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-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,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate?

The canonical SMILES for methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate is CCC[C@@H](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(O)[C@H]2C)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate?

The InChIKey is LDYIRFUMDXFOBB-WJVDSKNHSA-N. The full InChI is InChI=1S/C28H52O9SSi/c1-11-12-21(37-39(9,10)27(5,6)7)15-20-13-14-22(34-20)17(2)25-19(4)28(30)24(38(31,32)36-25)16-23(35-28)18(3)26(29)33-8/h17-25,30H,11-16H2,1-10H3/t17-,18-,19+,20+,21+,22-,23-,24+,25+,28+/m1/s1.

What are the key properties of methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate?

methyl (2R)-2-[(3S,4S,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate has a molecular weight of 592.87 g/mol, XLogP of 4.77, 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,4aS,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4a-hydroxy-4-methyl-1,1-dioxo-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate is sourced from PubChem (CID 11444716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).