3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate

C15H22O6 — CID 139754262

IUPAC3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1=COC(OC)C(OC)=C1OC
InChIInChI=1S/C15H22O6/c1-10(2)14(16)20-8-6-7-11-9-21-15(19-5)13(18-4)12(11)17-3/h9,15H,1,6-8H2,2-5H3
InChIKeyIJJBGEPBFQIVAZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.28
Rot. Bonds8

About 3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate

3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate (PubChem CID 139754262) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate
PubChem CID139754262
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1=COC(OC)C(OC)=C1OC
InChIInChI=1S/C15H22O6/c1-10(2)14(16)20-8-6-7-11-9-21-15(19-5)13(18-4)12(11)17-3/h9,15H,1,6-8H2,2-5H3
InChIKeyIJJBGEPBFQIVAZ-UHFFFAOYSA-N
XLogP2.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate?
The IUPAC name of 3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate (CID 139754262) is 3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC1=COC(OC)C(OC)=C1OC.
What is the InChIKey of 3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate?
The InChIKey is IJJBGEPBFQIVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-10(2)14(16)20-8-6-7-11-9-21-15(19-5)13(18-4)12(11)17-3/h9,15H,1,6-8H2,2-5H3.
What are the key properties of 3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate?
3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4-trimethoxy-2H-pyran-5-yl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 139754262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).