methyl (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

C21H24O13S2 — CID 159299838

About methyl (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

methyl (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 159299838) has the molecular formula C21H24O13S2 and a molecular weight of 548.54 g/mol. Its IUPAC name is methyl (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: methyl (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: 159299838
• Molecular Formula: C21H24O13S2
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.07
• IUPAC Name: methyl (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: COC(=O)[C@H](CSC(=O)OCc1oc(=O)oc1C)CC(=O)C(C)(C)SC(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C21H24O13S2/c1-10-13(33-17(24)31-10)7-29-19(26)35-9-12(16(23)28-5)6-15(22)21(3,4)36-20(27)30-8-14-11(2)32-18(25)34-14/h12H,6-9H2,1-5H3/t12-/m0/s1
• InChIKey: LNIGHTVOMNZFFW-LBPRGKRZSA-N
• XLogP: 3.36
• TPSA: 182.67 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	3.36
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 methyl (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 methyl (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 159299838) is methyl (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 methyl (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 methyl (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 COC(=O)[C@H](CSC(=O)OCc1oc(=O)oc1C)CC(=O)C(C)(C)SC(=O)OCc1oc(=O)oc1C.

What is the InChIKey of methyl (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 LNIGHTVOMNZFFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24O13S2/c1-10-13(33-17(24)31-10)7-29-19(26)35-9-12(16(23)28-5)6-15(22)21(3,4)36-20(27)30-8-14-11(2)32-18(25)34-14/h12H,6-9H2,1-5H3/t12-/m0/s1.

What are the key properties of methyl (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?

methyl (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 548.54 g/mol, XLogP of 3.36, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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 159299838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).