8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one

C15H16O4 — CID 13343540

IUPAC8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
SMILESC=C(C)C(O)Cc1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,12,16H,1,8H2,2-3H3
InChIKeySQSRYWNOKPJENY-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.28
Rot. Bonds4

About 8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one

8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one (PubChem CID 13343540) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
PubChem CID13343540
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
SMILESC=C(C)C(O)Cc1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,12,16H,1,8H2,2-3H3
InChIKeySQSRYWNOKPJENY-UHFFFAOYSA-N
XLogP2.28
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
7-methoxy-8-propylchromen-2-one
CID 141186170
8-[(1R,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
CID 26183438
2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride
CID 143778667
[(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate
CID 11408956
[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate
CID 38357092
5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one
CID 163020135
4-[(2R)-2-hydroxy-3-methylbut-3-enoxy]-[1,3]dioxolo[4,5-h]chromen-8-one
CID 162925476
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
7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one
CID 162849086
8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
CID 14409181

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one?
The IUPAC name of 8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one (CID 13343540) is 8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one.
What is the SMILES notation for 8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one?
The canonical SMILES for 8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one is C=C(C)C(O)Cc1c(OC)ccc2ccc(=O)oc12.
What is the InChIKey of 8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one?
The InChIKey is SQSRYWNOKPJENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,12,16H,1,8H2,2-3H3.
What are the key properties of 8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one?
8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one has a molecular weight of 260.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one is sourced from PubChem (CID 13343540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).