methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate

C15H18O7 — CID 145415845

IUPACmethyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate
SMILESCOC(=O)C1CC(OC)CC(Oc2ccc(C=O)c(O)c2)O1
InChIInChI=1S/C15H18O7/c1-19-11-6-13(15(18)20-2)22-14(7-11)21-10-4-3-9(8-16)12(17)5-10/h3-5,8,11,13-14,17H,6-7H2,1-2H3
InChIKeyCQRCTFOHWFVCDM-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.28
Rot. Bonds5

About methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate

methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate (PubChem CID 145415845) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate
PubChem CID145415845
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namemethyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate
SMILESCOC(=O)C1CC(OC)CC(Oc2ccc(C=O)c(O)c2)O1
InChIInChI=1S/C15H18O7/c1-19-11-6-13(15(18)20-2)22-14(7-11)21-10-4-3-9(8-16)12(17)5-10/h3-5,8,11,13-14,17H,6-7H2,1-2H3
InChIKeyCQRCTFOHWFVCDM-UHFFFAOYSA-N
XLogP1.28
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.28
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 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate?
The IUPAC name of methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate (CID 145415845) is methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate is COC(=O)C1CC(OC)CC(Oc2ccc(C=O)c(O)c2)O1.
What is the InChIKey of methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate?
The InChIKey is CQRCTFOHWFVCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-19-11-6-13(15(18)20-2)22-14(7-11)21-10-4-3-9(8-16)12(17)5-10/h3-5,8,11,13-14,17H,6-7H2,1-2H3.
What are the key properties of methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate?
methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate has a molecular weight of 310.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate is sourced from PubChem (CID 145415845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).