3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate

C14H13O5- — CID 6295260

IUPAC3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
SMILESCc1c(CCC(=O)[O-])c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C14H14O5/c1-7-9-3-5-11(15)8(2)13(9)19-14(18)10(7)4-6-12(16)17/h3,5,15H,4,6H2,1-2H3,(H,16,17)/p-1
InChIKeyOUROTNVDKVPWEB-UHFFFAOYSA-M
MW261.25 g/mol
LogP0.80
Rot. Bonds3

About 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate

3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate (PubChem CID 6295260) has the molecular formula C14H13O5- and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
PubChem CID6295260
Molecular FormulaC14H13O5-
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
SMILESCc1c(CCC(=O)[O-])c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C14H14O5/c1-7-9-3-5-11(15)8(2)13(9)19-14(18)10(7)4-6-12(16)17/h3,5,15H,4,6H2,1-2H3,(H,16,17)/p-1
InChIKeyOUROTNVDKVPWEB-UHFFFAOYSA-M
XLogP0.80
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
N-(4-fluorophenyl)-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide
CID 6225547
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 6225415
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
CID 40825668
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 6851436
(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 6358080
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 5498524
(2R)-3-(4-chlorophenyl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 45105190
2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 6229318
ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate
CID 41091411

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate (CID 6295260) is 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate is Cc1c(CCC(=O)[O-])c(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate?
The InChIKey is OUROTNVDKVPWEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14O5/c1-7-9-3-5-11(15)8(2)13(9)19-14(18)10(7)4-6-12(16)17/h3,5,15H,4,6H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate?
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate has a molecular weight of 261.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 6295260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).