7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one

C19H18O6 — CID 15463230

IUPAC7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one
SMILESC=C(CC1C=C(C)C(=O)O1)C(O)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H18O6/c1-11(7-15-8-12(2)19(22)24-15)16(20)10-23-14-5-3-13-4-6-18(21)25-17(13)9-14/h3-6,8-9,15-16,20H,1,7,10H2,2H3
InChIKeyBJAAKPBQJCDTGE-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.35
Rot. Bonds6

About 7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one

7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one (PubChem CID 15463230) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one
PubChem CID15463230
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one
SMILESC=C(CC1C=C(C)C(=O)O1)C(O)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H18O6/c1-11(7-15-8-12(2)19(22)24-15)16(20)10-23-14-5-3-13-4-6-18(21)25-17(13)9-14/h3-6,8-9,15-16,20H,1,7,10H2,2H3
InChIKeyBJAAKPBQJCDTGE-UHFFFAOYSA-N
XLogP2.35
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one
CID 92529317
7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one
CID 162976869
7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one
CID 162898481
(2R)-2-hydroxy-3-(2-oxochromen-7-yl)oxypropanal
CID 101223869
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
7-(2-hydroxypentoxy)chromen-2-one
CID 130287251
7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one
CID 101085580
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
7-(2-aminoethoxy)chromen-2-one
CID 82506816
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
7-(3-hydroxyhexoxy)chromen-2-one
CID 102005167
2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride
CID 167142962

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one?
The IUPAC name of 7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one (CID 15463230) is 7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one.
What is the SMILES notation for 7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one?
The canonical SMILES for 7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one is C=C(CC1C=C(C)C(=O)O1)C(O)COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one?
The InChIKey is BJAAKPBQJCDTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-11(7-15-8-12(2)19(22)24-15)16(20)10-23-14-5-3-13-4-6-18(21)25-17(13)9-14/h3-6,8-9,15-16,20H,1,7,10H2,2H3.
What are the key properties of 7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one?
7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one has a molecular weight of 342.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one is sourced from PubChem (CID 15463230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).