(2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

C21H25NO6 — CID 127028704

IUPAC(2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCCN(CC)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(OC)c(O)c1)O2
InChIInChI=1S/C21H25NO6/c1-4-22(5-2)11-13-14(23)9-19-20(21(13)26)16(25)10-18(28-19)12-6-7-17(27-3)15(24)8-12/h6-9,18,23-24,26H,4-5,10-11H2,1-3H3/t18-/m0/s1
InChIKeySXTCTGIIUHINQA-SFHVURJKSA-N
MW387.43 g/mol
LogP3.36
Rot. Bonds6

About (2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

(2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 127028704) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is (2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID127028704
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name(2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCCN(CC)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(OC)c(O)c1)O2
InChIInChI=1S/C21H25NO6/c1-4-22(5-2)11-13-14(23)9-19-20(21(13)26)16(25)10-18(28-19)12-6-7-17(27-3)15(24)8-12/h6-9,18,23-24,26H,4-5,10-11H2,1-3H3/t18-/m0/s1
InChIKeySXTCTGIIUHINQA-SFHVURJKSA-N
XLogP3.36
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 127028704) is (2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is CCN(CC)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(OC)c(O)c1)O2.
What is the InChIKey of (2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is SXTCTGIIUHINQA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-22(5-2)11-13-14(23)9-19-20(21(13)26)16(25)10-18(28-19)12-6-7-17(27-3)15(24)8-12/h6-9,18,23-24,26H,4-5,10-11H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 387.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 127028704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).