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

C20H22O7 — CID 162976869

IUPAC7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one
SMILESCOC(C)(CC1C=C(C)C(=O)O1)C(O)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C20H22O7/c1-12-8-15(26-19(12)23)10-20(2,24-3)17(21)11-25-14-6-4-13-5-7-18(22)27-16(13)9-14/h4-9,15,17,21H,10-11H2,1-3H3
InChIKeyRQBQLXAWTWABLH-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.20
Rot. Bonds7

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

7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one (PubChem CID 162976869) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one
PubChem CID162976869
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one
SMILESCOC(C)(CC1C=C(C)C(=O)O1)C(O)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C20H22O7/c1-12-8-15(26-19(12)23)10-20(2,24-3)17(21)11-25-14-6-4-13-5-7-18(22)27-16(13)9-14/h4-9,15,17,21H,10-11H2,1-3H3
InChIKeyRQBQLXAWTWABLH-UHFFFAOYSA-N
XLogP2.20
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one?
The IUPAC name of 7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one (CID 162976869) is 7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one.
What is the SMILES notation for 7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one?
The canonical SMILES for 7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one is COC(C)(CC1C=C(C)C(=O)O1)C(O)COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one?
The InChIKey is RQBQLXAWTWABLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7/c1-12-8-15(26-19(12)23)10-20(2,24-3)17(21)11-25-14-6-4-13-5-7-18(22)27-16(13)9-14/h4-9,15,17,21H,10-11H2,1-3H3.
What are the key properties of 7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one?
7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one has a molecular weight of 374.39 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one is sourced from PubChem (CID 162976869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).