8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one

C20H26O6 — CID 12772889

IUPAC8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one
SMILESCOc1cc(OCC=C(C)C)c2ccc(=O)oc2c1CC(O)C(C)(C)O
InChIInChI=1S/C20H26O6/c1-12(2)8-9-25-16-11-15(24-5)14(10-17(21)20(3,4)23)19-13(16)6-7-18(22)26-19/h6-8,11,17,21,23H,9-10H2,1-5H3
InChIKeyUNAHBFVKPGDHSP-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.82
Rot. Bonds7

About 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one

8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one (PubChem CID 12772889) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one
PubChem CID12772889
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one
SMILESCOc1cc(OCC=C(C)C)c2ccc(=O)oc2c1CC(O)C(C)(C)O
InChIInChI=1S/C20H26O6/c1-12(2)8-9-25-16-11-15(24-5)14(10-17(21)20(3,4)23)19-13(16)6-7-18(22)26-19/h6-8,11,17,21,23H,9-10H2,1-5H3
InChIKeyUNAHBFVKPGDHSP-UHFFFAOYSA-N
XLogP2.82
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
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

8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one
CID 162965351
7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one
CID 71414150
5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one
CID 163042481
5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one
CID 162997795
5-(3-methylbut-2-enoxy)-8-prop-1-en-2-ylfuro[2,3-h]chromen-2-one
CID 132988563
6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
CID 163027378
5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-4-one
CID 162939847
7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one
CID 162883491
6-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-methoxyfuro[2,3-h]chromen-2-one
CID 15596587
7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 177433306
8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
CID 13343540
8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one
CID 163039145

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one?
The IUPAC name of 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one (CID 12772889) is 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one.
What is the SMILES notation for 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one?
The canonical SMILES for 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one is COc1cc(OCC=C(C)C)c2ccc(=O)oc2c1CC(O)C(C)(C)O.
What is the InChIKey of 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one?
The InChIKey is UNAHBFVKPGDHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-12(2)8-9-25-16-11-15(24-5)14(10-17(21)20(3,4)23)19-13(16)6-7-18(22)26-19/h6-8,11,17,21,23H,9-10H2,1-5H3.
What are the key properties of 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one?
8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one has a molecular weight of 362.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one is sourced from PubChem (CID 12772889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).