6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one

C14H14O5 — CID 102187242

IUPAC6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one
SMILESC/C(=C\COc1cc2oc(=O)ccc2cc1O)CO
InChIInChI=1S/C14H14O5/c1-9(8-15)4-5-18-13-7-12-10(6-11(13)16)2-3-14(17)19-12/h2-4,6-7,15-16H,5,8H2,1H3/b9-4+
InChIKeyKIKJJTKUYYKDFT-RUDMXATFSA-N
MW262.26 g/mol
LogP1.82
Rot. Bonds4

About 6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one

6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one (PubChem CID 102187242) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one.

Molecular Properties

Compound Name6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one
PubChem CID102187242
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one
SMILESC/C(=C\COc1cc2oc(=O)ccc2cc1O)CO
InChIInChI=1S/C14H14O5/c1-9(8-15)4-5-18-13-7-12-10(6-11(13)16)2-3-14(17)19-12/h2-4,6-7,15-16H,5,8H2,1H3/b9-4+
InChIKeyKIKJJTKUYYKDFT-RUDMXATFSA-N
XLogP1.82
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 163189235
7-ethoxy-6-hydroxychromen-2-one
CID 13031686
7-hydroxy-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]chromen-2-one
CID 10879399
6-hydroxy-7-propoxychromen-2-one
CID 101030918
7-(2-fluoro-2-methylpropoxy)-6-hydroxychromen-2-one
CID 86273030
7-(2-bromobutoxy)-6-hydroxychromen-2-one
CID 86272571
6,7-dihydroxychromen-2-one
CID 5281416
6,7-dihydroxychromen-2-one;phosphane
CID 175526881
6-hydroxy-7-(2-methylbut-3-en-2-yloxy)chromen-2-one
CID 71318720
2,5-dihydroxy-4-methoxybenzaldehyde;6-hydroxy-7-methoxychromen-2-one
CID 160954791
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
CID 5316525

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one?
The IUPAC name of 6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one (CID 102187242) is 6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one.
What is the SMILES notation for 6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one?
The canonical SMILES for 6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one is C/C(=C\COc1cc2oc(=O)ccc2cc1O)CO.
What is the InChIKey of 6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one?
The InChIKey is KIKJJTKUYYKDFT-RUDMXATFSA-N. The full InChI is InChI=1S/C14H14O5/c1-9(8-15)4-5-18-13-7-12-10(6-11(13)16)2-3-14(17)19-12/h2-4,6-7,15-16H,5,8H2,1H3/b9-4+.
What are the key properties of 6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one?
6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one has a molecular weight of 262.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one is sourced from PubChem (CID 102187242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).