7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one

C14H16O6 — CID 12066855

IUPAC7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCC(O)(CO)CO)cc2o1
InChIInChI=1S/C14H16O6/c15-8-14(18,9-16)5-6-19-11-3-1-10-2-4-13(17)20-12(10)7-11/h1-4,7,15-16,18H,5-6,8-9H2
InChIKeyITCCTJJBRDDEIT-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.28
Rot. Bonds6

About 7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one

7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one (PubChem CID 12066855) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one.

Molecular Properties

Compound Name7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one
PubChem CID12066855
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCC(O)(CO)CO)cc2o1
InChIInChI=1S/C14H16O6/c15-8-14(18,9-16)5-6-19-11-3-1-10-2-4-13(17)20-12(10)7-11/h1-4,7,15-16,18H,5-6,8-9H2
InChIKeyITCCTJJBRDDEIT-UHFFFAOYSA-N
XLogP0.28
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
[(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate
CID 58868597
7-(2-aminoethoxy)chromen-2-one
CID 82506816
ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate
CID 142098837
7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one
CID 91941162
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
7-[2-(4-fluorophenoxy)ethoxy]chromen-2-one
CID 7233626
6-(2-hydroxyethoxy)chromen-2-one
CID 89388659
4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid
CID 59211340
6-(2-oxochromen-7-yl)oxyhexanal
CID 11414285

Frequently Asked Questions

What is the IUPAC name of 7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one?
The IUPAC name of 7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one (CID 12066855) is 7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one.
What is the SMILES notation for 7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one?
The canonical SMILES for 7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one is O=c1ccc2ccc(OCCC(O)(CO)CO)cc2o1.
What is the InChIKey of 7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one?
The InChIKey is ITCCTJJBRDDEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c15-8-14(18,9-16)5-6-19-11-3-1-10-2-4-13(17)20-12(10)7-11/h1-4,7,15-16,18H,5-6,8-9H2.
What are the key properties of 7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one?
7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one has a molecular weight of 280.28 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one is sourced from PubChem (CID 12066855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).