[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

C23H22O9 — CID 90474884

IUPAC[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
SMILESCC(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(O)CC1C=C(C)C(=O)O1
InChIInChI=1S/C23H22O9/c1-12-8-16(31-22(12)26)10-23(3,27)17(30-13(2)24)11-29-21-19-15(6-7-28-19)9-14-4-5-18(25)32-20(14)21/h4-9,16-17,27H,10-11H2,1-3H3
InChIKeyPVRODIMEZXVZJC-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.86
Rot. Bonds7

About [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

[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 (PubChem CID 90474884) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90474884
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Name[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
SMILESCC(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(O)CC1C=C(C)C(=O)O1
InChIInChI=1S/C23H22O9/c1-12-8-16(31-22(12)26)10-23(3,27)17(30-13(2)24)11-29-21-19-15(6-7-28-19)9-14-4-5-18(25)32-20(14)21/h4-9,16-17,27H,10-11H2,1-3H3
InChIKeyPVRODIMEZXVZJC-UHFFFAOYSA-N
XLogP2.86
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

9-[(2R)-2-hydroxy-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 10674926
9-[(2R)-3-chloro-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 91885198
9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 102412646
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
9-(3-methylbut-3-enoxy)furo[3,2-g]chromen-7-one
CID 88593145
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
9-prop-2-enoxyfuro[3,2-g]chromen-7-one
CID 12772891
9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one
CID 162890113
7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one
CID 162976869
9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
CID 163032270
9-[[(2S,4R)-9'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
CID 10769724
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(O)CC1C=C(C)C(=O)O1.
What is the InChIKey of [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?
The InChIKey is PVRODIMEZXVZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O9/c1-12-8-16(31-22(12)26)10-23(3,27)17(30-13(2)24)11-29-21-19-15(6-7-28-19)9-14-4-5-18(25)32-20(14)21/h4-9,16-17,27H,10-11H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 442.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90474884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).