3,6,8-tris(hydroxymethyl)chromen-2-one

C12H12O5 — CID 158332755

IUPAC3,6,8-tris(hydroxymethyl)chromen-2-one
SMILESO=c1oc2c(CO)cc(CO)cc2cc1CO
InChIInChI=1S/C12H12O5/c13-4-7-1-8-3-10(6-15)12(16)17-11(8)9(2-7)5-14/h1-3,13-15H,4-6H2
InChIKeyDZMCHMYBBJYOOG-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.27
Rot. Bonds3

About 3,6,8-tris(hydroxymethyl)chromen-2-one

3,6,8-tris(hydroxymethyl)chromen-2-one (PubChem CID 158332755) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3,6,8-tris(hydroxymethyl)chromen-2-one.

Molecular Properties

Compound Name3,6,8-tris(hydroxymethyl)chromen-2-one
PubChem CID158332755
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3,6,8-tris(hydroxymethyl)chromen-2-one
SMILESO=c1oc2c(CO)cc(CO)cc2cc1CO
InChIInChI=1S/C12H12O5/c13-4-7-1-8-3-10(6-15)12(16)17-11(8)9(2-7)5-14/h1-3,13-15H,4-6H2
InChIKeyDZMCHMYBBJYOOG-UHFFFAOYSA-N
XLogP0.27
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6,8-tris(hydroxymethyl)chromen-2-one?
The IUPAC name of 3,6,8-tris(hydroxymethyl)chromen-2-one (CID 158332755) is 3,6,8-tris(hydroxymethyl)chromen-2-one.
What is the SMILES notation for 3,6,8-tris(hydroxymethyl)chromen-2-one?
The canonical SMILES for 3,6,8-tris(hydroxymethyl)chromen-2-one is O=c1oc2c(CO)cc(CO)cc2cc1CO.
What is the InChIKey of 3,6,8-tris(hydroxymethyl)chromen-2-one?
The InChIKey is DZMCHMYBBJYOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c13-4-7-1-8-3-10(6-15)12(16)17-11(8)9(2-7)5-14/h1-3,13-15H,4-6H2.
What are the key properties of 3,6,8-tris(hydroxymethyl)chromen-2-one?
3,6,8-tris(hydroxymethyl)chromen-2-one has a molecular weight of 236.22 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-tris(hydroxymethyl)chromen-2-one is sourced from PubChem (CID 158332755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).