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

C30H46O8S2 — CID 56933602

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

methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate (PubChem CID 56933602) has the molecular formula C30H46O8S2 and a molecular weight of 598.82 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]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate
• PubChem CID: 56933602
• Molecular Formula: C30H46O8S2
• Molecular Weight: 598.82 g/mol
• Exact Mass: 598.26
• IUPAC Name: methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate
• SMILES: CCC[C@H](O)C[C@@H]1CC[C@H]([C@@H](CC)[C@@H]2OS(=O)(=O)[C@H]3C[C@H]([C@@H](CC)C(=O)OC)O[C@@]3(Sc3ccccc3)[C@H]2C)O1
• InChI: InChI=1S/C30H46O8S2/c1-6-12-20(31)17-21-15-16-25(36-21)23(7-2)28-19(4)30(39-22-13-10-9-11-14-22)27(40(33,34)38-28)18-26(37-30)24(8-3)29(32)35-5/h9-11,13-14,19-21,23-28,31H,6-8,12,15-18H2,1-5H3/t19-,20-,21-,23+,24+,25+,26+,27-,28+,30+/m0/s1
• InChIKey: RFPDYHYPJOMZLP-QUSIFPKZSA-N
• XLogP: 5.32
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.82
LogP ≤ 5	5.32
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]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate?

The IUPAC name of methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate (CID 56933602) is methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate.

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]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate?

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

The InChIKey is RFPDYHYPJOMZLP-QUSIFPKZSA-N. The full InChI is InChI=1S/C30H46O8S2/c1-6-12-20(31)17-21-15-16-25(36-21)23(7-2)28-19(4)30(39-22-13-10-9-11-14-22)27(40(33,34)38-28)18-26(37-30)24(8-3)29(32)35-5/h9-11,13-14,19-21,23-28,31H,6-8,12,15-18H2,1-5H3/t19-,20-,21-,23+,24+,25+,26+,27-,28+,30+/m0/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]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate?

methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate has a molecular weight of 598.82 g/mol, XLogP of 5.32, 12 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]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate is sourced from PubChem (CID 56933602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).