4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one

C22H20O7 — CID 162921781

IUPAC4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one
SMILESCOc1c2ccoc2c(OCC=C(C)CC2C=C(C)C(=O)O2)c2oc(=O)ccc12
InChIInChI=1S/C22H20O7/c1-12(10-14-11-13(2)22(24)28-14)6-8-27-21-19-16(7-9-26-19)18(25-3)15-4-5-17(23)29-20(15)21/h4-7,9,11,14H,8,10H2,1-3H3
InChIKeyBSOQPQBWWASEBU-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.13
Rot. Bonds6

About 4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one

4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one (PubChem CID 162921781) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one
PubChem CID162921781
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one
SMILESCOc1c2ccoc2c(OCC=C(C)CC2C=C(C)C(=O)O2)c2oc(=O)ccc12
InChIInChI=1S/C22H20O7/c1-12(10-14-11-13(2)22(24)28-14)6-8-27-21-19-16(7-9-26-19)18(25-3)15-4-5-17(23)29-20(15)21/h4-7,9,11,14H,8,10H2,1-3H3
InChIKeyBSOQPQBWWASEBU-UHFFFAOYSA-N
XLogP4.13
TPSA88.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
4-methyl-2-[(Z)-2-methyl-4-(7-methylidenefuro[3,2-g]chromen-9-yl)oxybut-2-enyl]-2H-furan-5-one
CID 160581120
4-methyl-9-[(2E)-5-methyl-3-propylhexa-2,4-dienoxy]furo[3,2-g]chromen-7-one
CID 171358636
9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 163042488
9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 10985146
[3-hydroxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] acetate
CID 90474884
9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 70697917
4-(2-hydroxy-3-methoxy-3-methylbutoxy)-9-methoxyfuro[3,2-g]chromen-7-one
CID 102165492
9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
CID 26123114
4,9-dihydroxyfuro[3,2-g]chromen-7-one;furo[3,2-g]chromen-7-one;4-hydroxyfuro[3,2-g]chromen-7-one;9-hydroxyfuro[3,2-g]chromen-7-one;4-methoxyfuro[3,2-g]chromen-7-one;9-methoxyfuro[3,2-g]chromen-7-one;9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
CID 161472291
9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one
CID 171382402
4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 162987520

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one (CID 162921781) is 4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one is COc1c2ccoc2c(OCC=C(C)CC2C=C(C)C(=O)O2)c2oc(=O)ccc12.
What is the InChIKey of 4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one?
The InChIKey is BSOQPQBWWASEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-12(10-14-11-13(2)22(24)28-14)6-8-27-21-19-16(7-9-26-19)18(25-3)15-4-5-17(23)29-20(15)21/h4-7,9,11,14H,8,10H2,1-3H3.
What are the key properties of 4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one?
4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one has a molecular weight of 396.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 162921781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).