methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate

C11H12O7 — CID 16754625

IUPACmethyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C11H12O7/c1-5(10(14)16-3)9(17-6(2)12)7-4-8(13)18-11(7)15/h4,9,11,15H,1H2,2-3H3
InChIKeyBVDDVFFGQJHWJH-UHFFFAOYSA-N
MW256.21 g/mol
LogP-0.55
Rot. Bonds4

About methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate

methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate (PubChem CID 16754625) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate
PubChem CID16754625
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Namemethyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C11H12O7/c1-5(10(14)16-3)9(17-6(2)12)7-4-8(13)18-11(7)15/h4,9,11,15H,1H2,2-3H3
InChIKeyBVDDVFFGQJHWJH-UHFFFAOYSA-N
XLogP-0.55
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate (CID 16754625) is methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)C1=CC(=O)OC1O.
What is the InChIKey of methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate?
The InChIKey is BVDDVFFGQJHWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7/c1-5(10(14)16-3)9(17-6(2)12)7-4-8(13)18-11(7)15/h4,9,11,15H,1H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate?
methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate has a molecular weight of 256.21 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]prop-2-enoate is sourced from PubChem (CID 16754625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).