methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate

C12H16O7 — CID 88957377

IUPACmethyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate
SMILESCOC(=O)C1/C=C(/C)OC(COC=O)/C=C(/CO)O1
InChIInChI=1S/C12H16O7/c1-8-3-11(12(15)16-2)19-9(5-13)4-10(18-8)6-17-7-14/h3-4,7,10-11,13H,5-6H2,1-2H3/b8-3-,9-4-
InChIKeyNYBZCYOXNLVQSG-ZATFKQDHSA-N
MW272.25 g/mol
LogP-0.10
Rot. Bonds5

About methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate

methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate (PubChem CID 88957377) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate.

Molecular Properties

Compound Namemethyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate
PubChem CID88957377
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Namemethyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate
SMILESCOC(=O)C1/C=C(/C)OC(COC=O)/C=C(/CO)O1
InChIInChI=1S/C12H16O7/c1-8-3-11(12(15)16-2)19-9(5-13)4-10(18-8)6-17-7-14/h3-4,7,10-11,13H,5-6H2,1-2H3/b8-3-,9-4-
InChIKeyNYBZCYOXNLVQSG-ZATFKQDHSA-N
XLogP-0.10
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate?
The IUPAC name of methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate (CID 88957377) is methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate.
What is the SMILES notation for methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate?
The canonical SMILES for methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate is COC(=O)C1/C=C(/C)OC(COC=O)/C=C(/CO)O1.
What is the InChIKey of methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate?
The InChIKey is NYBZCYOXNLVQSG-ZATFKQDHSA-N. The full InChI is InChI=1S/C12H16O7/c1-8-3-11(12(15)16-2)19-9(5-13)4-10(18-8)6-17-7-14/h3-4,7,10-11,13H,5-6H2,1-2H3/b8-3-,9-4-.
What are the key properties of methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate?
methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate has a molecular weight of 272.25 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate is sourced from PubChem (CID 88957377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).