methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate

C16H16O5 — CID 106947127

IUPACmethyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C2CCOc3ccccc32)o1
InChIInChI=1S/C16H16O5/c1-19-16(18)14-7-6-13(21-14)15(17)11-8-9-20-12-5-3-2-4-10(11)12/h2-7,11,15,17H,8-9H2,1H3
InChIKeyYQKWTQZBNDHWBL-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.67
Rot. Bonds3

About methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate

methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate (PubChem CID 106947127) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate
PubChem CID106947127
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C2CCOc3ccccc32)o1
InChIInChI=1S/C16H16O5/c1-19-16(18)14-7-6-13(21-14)15(17)11-8-9-20-12-5-3-2-4-10(11)12/h2-7,11,15,17H,8-9H2,1H3
InChIKeyYQKWTQZBNDHWBL-UHFFFAOYSA-N
XLogP2.67
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate (CID 106947127) is methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)C2CCOc3ccccc32)o1.
What is the InChIKey of methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate?
The InChIKey is YQKWTQZBNDHWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-19-16(18)14-7-6-13(21-14)15(17)11-8-9-20-12-5-3-2-4-10(11)12/h2-7,11,15,17H,8-9H2,1H3.
What are the key properties of methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate?
methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 106947127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).