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

C12H12O6 — CID 162949311

IUPACmethyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1oc(=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
InChIKeyAOUIWFQBPLFLEE-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.96
Rot. Bonds4

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

methyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate (PubChem CID 162949311) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is methyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate
PubChem CID162949311
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Namemethyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1oc(=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
InChIKeyAOUIWFQBPLFLEE-UHFFFAOYSA-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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Related Compounds

Pyrenocine A
CID 6312351
Nigerapyrone E
CID 53483954
methyl (E)-3-[3,5-bis(acetyloxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
CID 137633256
Rosellisin
CID 5358551
Gibepyrone C
CID 21762754
prosolanapyrone III
CID 11748655
2-Propenal, 3-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-, (2E)-
CID 5387141
Citreopyrone C
CID 10678671
Islandic acid-II
CID 90478175
Cladobotrin III
CID 10264193
methyl (E)-3-(5-methyl-6-oxopyran-2-yl)but-2-enoate
CID 21762755
(E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid
CID 14077393

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate (CID 162949311) is methyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate is COC(=O)C=Cc1oc(=O)c(C)c(OC)c1C=O.
What is the InChIKey of methyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate?
The InChIKey is AOUIWFQBPLFLEE-UHFFFAOYSA-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.
What are the key properties of methyl 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate?
methyl 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 3-(3-formyl-4-methoxy-5-methyl-6-oxopyran-2-yl)prop-2-enoate is sourced from PubChem (CID 162949311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).