methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate

C12H12O6 — CID 10264193

IUPACmethyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1oc(=O)c(C)c(OC)c1C=O
InChIInChI=1S/C12H12O6/c1-7-11(17-3)8(6-13)9(18-12(7)15)4-5-10(14)16-2/h4-6H,1-3H3/b5-4+
InChIKeyAOUIWFQBPLFLEE-SNAWJCMRSA-N
MW252.22 g/mol
LogP0.96
Rot. Bonds4

About methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate

methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate (PubChem CID 10264193) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate
PubChem CID10264193
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Namemethyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1oc(=O)c(C)c(OC)c1C=O
InChIInChI=1S/C12H12O6/c1-7-11(17-3)8(6-13)9(18-12(7)15)4-5-10(14)16-2/h4-6H,1-3H3/b5-4+
InChIKeyAOUIWFQBPLFLEE-SNAWJCMRSA-N
XLogP0.96
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate (CID 10264193) is methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate is COC(=O)/C=C/c1oc(=O)c(C)c(OC)c1C=O.
What is the InChIKey of methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate?
The InChIKey is AOUIWFQBPLFLEE-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12O6/c1-7-11(17-3)8(6-13)9(18-12(7)15)4-5-10(14)16-2/h4-6H,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate?
methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate has a molecular weight of 252.22 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate is sourced from PubChem (CID 10264193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).