6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one

C14H16O7 — CID 54697017

IUPAC6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one
SMILESCOc1c(O)c2cc(OCCC(O)CO)ccc2oc1=O
InChIInChI=1S/C14H16O7/c1-19-13-12(17)10-6-9(20-5-4-8(16)7-15)2-3-11(10)21-14(13)18/h2-3,6,8,15-17H,4-5,7H2,1H3
InChIKeyAXDYIKDDHLGQOC-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.63
Rot. Bonds6

About 6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one

6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one (PubChem CID 54697017) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is 6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one.

Molecular Properties

Compound Name6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one
PubChem CID54697017
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one
SMILESCOc1c(O)c2cc(OCCC(O)CO)ccc2oc1=O
InChIInChI=1S/C14H16O7/c1-19-13-12(17)10-6-9(20-5-4-8(16)7-15)2-3-11(10)21-14(13)18/h2-3,6,8,15-17H,4-5,7H2,1H3
InChIKeyAXDYIKDDHLGQOC-UHFFFAOYSA-N
XLogP0.63
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-(2-hydroxyethoxy)-3-(2-methylpentoxy)chromen-2-one
CID 54696910
4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one
CID 54697002
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
CID 174454221
2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
CID 91458466
ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate
CID 174466554
7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
CID 89150777
3-hex-1-enyl-4-hydroxy-6-(4-hydroxybutoxy)chromen-2-one
CID 174454232
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
4-hydroxy-7-(2-hydroxyethoxy)-3-prop-1-enoxychromen-2-one
CID 87969158

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one?
The IUPAC name of 6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one (CID 54697017) is 6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one.
What is the SMILES notation for 6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one?
The canonical SMILES for 6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one is COc1c(O)c2cc(OCCC(O)CO)ccc2oc1=O.
What is the InChIKey of 6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one?
The InChIKey is AXDYIKDDHLGQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-19-13-12(17)10-6-9(20-5-4-8(16)7-15)2-3-11(10)21-14(13)18/h2-3,6,8,15-17H,4-5,7H2,1H3.
What are the key properties of 6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one?
6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one has a molecular weight of 296.28 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydroxybutoxy)-4-hydroxy-3-methoxychromen-2-one is sourced from PubChem (CID 54697017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).