Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate

C₄₇H₅₆O₂₃S₃ — CID 159008088

About Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate

Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate (PubChem CID 159008088) has the molecular formula C₄₇H₅₆O₂₃S₃ and a molecular weight of 1085.14 g/mol. Its IUPAC name is benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate.

Molecular Properties

• Compound Name: Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate
• PubChem CID: 159008088
• Molecular Formula: C₄₇H₅₆O₂₃S₃
• Molecular Weight: 1085.14 g/mol
• Exact Mass: 1084.24
• IUPAC Name: benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate
• SMILES: CC(=O)CCC(=O)C(C)SC(=O)OCc1oc(=O)oc1C.Cc1oc(=O)oc1COC(=O)SC(C)C(=O)CCC(=O)OC(C)C.Cc1oc(=O)oc1COC(=O)SC(C)C(=O)CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H20O8S.C15H20O8S.C13H16O7S/c1-12-16(27-18(22)26-12)11-25-19(23)28-13(2)15(20)8-9-17(21)24-10-14-6-4-3-5-7-14;1-8(2)21-13(17)6-5-11(16)10(4)24-15(19)20-7-12-9(3)22-14(18)23-12;1-7(14)4-5-10(15)9(3)21-13(17)18-6-11-8(2)19-12(16)20-11/h3-7,13H,8-11H2,1-2H3;8,10H,5-7H2,1-4H3;9H,4-6H2,1-3H3
• InChIKey: JSECPSMEWWXVER-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 329.83 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.14
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate?

The IUPAC name of Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate (CID 159008088) is benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate.

What is the SMILES notation for Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate?

The canonical SMILES for Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate is CC(=O)CCC(=O)C(C)SC(=O)OCc1oc(=O)oc1C.Cc1oc(=O)oc1COC(=O)SC(C)C(=O)CCC(=O)OC(C)C.Cc1oc(=O)oc1COC(=O)SC(C)C(=O)CCC(=O)OCc1ccccc1.

What is the InChIKey of Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate?

The InChIKey is JSECPSMEWWXVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O8S.C15H20O8S.C13H16O7S/c1-12-16(27-18(22)26-12)11-25-19(23)28-13(2)15(20)8-9-17(21)24-10-14-6-4-3-5-7-14;1-8(2)21-13(17)6-5-11(16)10(4)24-15(19)20-7-12-9(3)22-14(18)23-12;1-7(14)4-5-10(15)9(3)21-13(17)18-6-11-8(2)19-12(16)20-11/h3-7,13H,8-11H2,1-2H3;8,10H,5-7H2,1-4H3;9H,4-6H2,1-3H3.

What are the key properties of Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate?

Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate has a molecular weight of 1085.14 g/mol, XLogP of 8.23, 24 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate is sourced from PubChem (CID 159008088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159008088 — identifiers, structure, computed properties (public domain)

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