(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate

C19H27NO11S — CID 142436587

About (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate

(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate (PubChem CID 142436587) has the molecular formula C19H27NO11S and a molecular weight of 477.49 g/mol. Its IUPAC name is (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate.

Molecular Properties

• Compound Name: (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate
• PubChem CID: 142436587
• Molecular Formula: C19H27NO11S
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.13
• IUPAC Name: (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate
• SMILES: C=C1OC(C)=C(COC(=O)SC)O1.Cc1oc(=O)oc1COC(=O)NCC(=O)OC(C)C.[H][H]
• InChI: InChI=1S/C11H15NO7.C8H10O4S.H2/c1-6(2)17-9(13)4-12-10(14)16-5-8-7(3)18-11(15)19-8;1-5-7(12-6(2)11-5)4-10-8(9)13-3;/h6H,4-5H2,1-3H3,(H,12,14);2,4H2,1,3H3;1H
• InChIKey: FGVSKKSHNUPYPU-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 152.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate?

The IUPAC name of (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate (CID 142436587) is (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate.

What is the SMILES notation for (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate?

The canonical SMILES for (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate is C=C1OC(C)=C(COC(=O)SC)O1.Cc1oc(=O)oc1COC(=O)NCC(=O)OC(C)C.[H][H].

What is the InChIKey of (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate?

The InChIKey is FGVSKKSHNUPYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO7.C8H10O4S.H2/c1-6(2)17-9(13)4-12-10(14)16-5-8-7(3)18-11(15)19-8;1-5-7(12-6(2)11-5)4-10-8(9)13-3;/h6H,4-5H2,1-3H3,(H,12,14);2,4H2,1,3H3;1H.

What are the key properties of (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate?

(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate has a molecular weight of 477.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl methylsulfanylformate;molecular hydrogen;propan-2-yl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]acetate is sourced from PubChem (CID 142436587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).