7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one

C16H20O5 — CID 89150777

IUPAC7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCC(O)CO)ccc12
InChIInChI=1S/C16H20O5/c1-11-8-16(19)21-15-9-13(5-6-14(11)15)20-7-3-2-4-12(18)10-17/h5-6,8-9,12,17-18H,2-4,7,10H2,1H3
InChIKeyUOPIHVRSMHHAGE-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.00
Rot. Bonds7

About 7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one

7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one (PubChem CID 89150777) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one.

Molecular Properties

Compound Name7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
PubChem CID89150777
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCC(O)CO)ccc12
InChIInChI=1S/C16H20O5/c1-11-8-16(19)21-15-9-13(5-6-14(11)15)20-7-3-2-4-12(18)10-17/h5-6,8-9,12,17-18H,2-4,7,10H2,1H3
InChIKeyUOPIHVRSMHHAGE-UHFFFAOYSA-N
XLogP2.00
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
CID 60673473
3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
CID 166523791
7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
CID 4134889
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one
CID 53320472
7-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 25409816
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
6-butoxy-4-methylchromen-2-one
CID 91726871
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178

Frequently Asked Questions

What is the IUPAC name of 7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one?
The IUPAC name of 7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one (CID 89150777) is 7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one.
What is the SMILES notation for 7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one?
The canonical SMILES for 7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCCCCC(O)CO)ccc12.
What is the InChIKey of 7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one?
The InChIKey is UOPIHVRSMHHAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-11-8-16(19)21-15-9-13(5-6-14(11)15)20-7-3-2-4-12(18)10-17/h5-6,8-9,12,17-18H,2-4,7,10H2,1H3.
What are the key properties of 7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one?
7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one has a molecular weight of 292.33 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one is sourced from PubChem (CID 89150777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).