2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate

C24H20O9 — CID 59746837

IUPAC2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate
SMILESCc1ccc2oc(=O)c(C(C(=O)OCCO)c3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
InChIInChI=1S/C24H20O9/c1-11-3-5-15-13(9-11)20(26)18(23(29)32-15)17(22(28)31-8-7-25)19-21(27)14-10-12(2)4-6-16(14)33-24(19)30/h3-6,9-10,17,25-27H,7-8H2,1-2H3
InChIKeyRRLFDLGCKHXFPT-UHFFFAOYSA-N
MW452.42 g/mol
LogP2.59
Rot. Bonds5

About 2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate

2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate (PubChem CID 59746837) has the molecular formula C24H20O9 and a molecular weight of 452.42 g/mol. Its IUPAC name is 2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate
PubChem CID59746837
Molecular FormulaC24H20O9
Molecular Weight452.42 g/mol
Exact Mass452.11
IUPAC Name2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate
SMILESCc1ccc2oc(=O)c(C(C(=O)OCCO)c3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
InChIInChI=1S/C24H20O9/c1-11-3-5-15-13(9-11)20(26)18(23(29)32-15)17(22(28)31-8-7-25)19-21(27)14-10-12(2)4-6-16(14)33-24(19)30/h3-6,9-10,17,25-27H,7-8H2,1-2H3
InChIKeyRRLFDLGCKHXFPT-UHFFFAOYSA-N
XLogP2.59
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate
CID 54678009
methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate
CID 54678013
13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione
CID 54716867
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
CID 54678108
4-hydroxy-6-methyl-3-(methyliminomethyl)chromen-2-one
CID 136698388
2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate
CID 174466497
4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one
CID 54690931
ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate
CID 174466554
N-hydroxy-3-(4-methoxy-6-methyl-2-oxochromen-3-yl)propanamide
CID 142676434
3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one
CID 137306635
9-chloro-2-methylbenzo[c]chromen-6-one
CID 10490538
2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate
CID 174454299

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate?
The IUPAC name of 2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate (CID 59746837) is 2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate.
What is the SMILES notation for 2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate?
The canonical SMILES for 2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate is Cc1ccc2oc(=O)c(C(C(=O)OCCO)c3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1.
What is the InChIKey of 2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate?
The InChIKey is RRLFDLGCKHXFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O9/c1-11-3-5-15-13(9-11)20(26)18(23(29)32-15)17(22(28)31-8-7-25)19-21(27)14-10-12(2)4-6-16(14)33-24(19)30/h3-6,9-10,17,25-27H,7-8H2,1-2H3.
What are the key properties of 2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate?
2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate has a molecular weight of 452.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate is sourced from PubChem (CID 59746837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).