[3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate

C22H26O8 — CID 24868495

IUPAC[3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(COc1c2c(c(OC)c3occc13)OC(=O)CC2)C(C)(C)O
InChIInChI=1S/C22H26O8/c1-6-12(2)21(24)29-15(22(3,4)25)11-28-17-13-7-8-16(23)30-19(13)20(26-5)18-14(17)9-10-27-18/h6,9-10,15,25H,7-8,11H2,1-5H3/b12-6-
InChIKeyJKZHBNAUNVEBGE-SDQBBNPISA-N
MW418.44 g/mol
LogP3.32
Rot. Bonds7

About [3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate

[3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 24868495) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is [3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID24868495
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name[3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(COc1c2c(c(OC)c3occc13)OC(=O)CC2)C(C)(C)O
InChIInChI=1S/C22H26O8/c1-6-12(2)21(24)29-15(22(3,4)25)11-28-17-13-7-8-16(23)30-19(13)20(26-5)18-14(17)9-10-27-18/h6,9-10,15,25H,7-8,11H2,1-5H3/b12-6-
InChIKeyJKZHBNAUNVEBGE-SDQBBNPISA-N
XLogP3.32
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate (CID 24868495) is [3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC(COc1c2c(c(OC)c3occc13)OC(=O)CC2)C(C)(C)O.
What is the InChIKey of [3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is JKZHBNAUNVEBGE-SDQBBNPISA-N. The full InChI is InChI=1S/C22H26O8/c1-6-12(2)21(24)29-15(22(3,4)25)11-28-17-13-7-8-16(23)30-19(13)20(26-5)18-14(17)9-10-27-18/h6,9-10,15,25H,7-8,11H2,1-5H3/b12-6-.
What are the key properties of [3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate?
[3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 418.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-[(9-methoxy-7-oxo-5,6-dihydrofuro[3,2-g]chromen-4-yl)oxy]-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 24868495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).