tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate

C24H30O13S2 — CID 159299841

About tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate

tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate (PubChem CID 159299841) has the molecular formula C24H30O13S2 and a molecular weight of 590.63 g/mol. Its IUPAC name is tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
• PubChem CID: 159299841
• Molecular Formula: C24H30O13S2
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.11
• IUPAC Name: tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
• SMILES: Cc1oc(=O)oc1COC(=O)SC[C@H](CC(=O)C(C)(C)SC(=O)OCc1oc(=O)oc1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30O13S2/c1-12-15(35-19(27)33-12)9-31-21(29)38-11-14(18(26)37-23(3,4)5)8-17(25)24(6,7)39-22(30)32-10-16-13(2)34-20(28)36-16/h14H,8-11H2,1-7H3/t14-/m0/s1
• InChIKey: WHTAONXQZRWKBM-AWEZNQCLSA-N
• XLogP: 4.53
• TPSA: 182.67 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate?

The IUPAC name of tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate (CID 159299841) is tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate.

What is the SMILES notation for tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate?

The canonical SMILES for tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate is Cc1oc(=O)oc1COC(=O)SC[C@H](CC(=O)C(C)(C)SC(=O)OCc1oc(=O)oc1C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate?

The InChIKey is WHTAONXQZRWKBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H30O13S2/c1-12-15(35-19(27)33-12)9-31-21(29)38-11-14(18(26)37-23(3,4)5)8-17(25)24(6,7)39-22(30)32-10-16-13(2)34-20(28)36-16/h14H,8-11H2,1-7H3/t14-/m0/s1.

What are the key properties of tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate?

tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate has a molecular weight of 590.63 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate is sourced from PubChem (CID 159299841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).