(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

C21H22O6 — CID 101217340

IUPAC(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESC=C(C)C(O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(OC)cc1)CC2=O
InChIInChI=1S/C21H22O6/c1-11(2)15(22)8-14-16(23)9-17(24)20-18(25)10-19(27-21(14)20)12-4-6-13(26-3)7-5-12/h4-7,9,15,19,22-24H,1,8,10H2,2-3H3/t15?,19-/m0/s1
InChIKeyUGQWBAKSJIHTCR-FUBQLUNQSA-N
MW370.40 g/mol
LogP3.29
Rot. Bonds5

About (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 101217340) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID101217340
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESC=C(C)C(O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(OC)cc1)CC2=O
InChIInChI=1S/C21H22O6/c1-11(2)15(22)8-14-16(23)9-17(24)20-18(25)10-19(27-21(14)20)12-4-6-13(26-3)7-5-12/h4-7,9,15,19,22-24H,1,8,10H2,2-3H3/t15?,19-/m0/s1
InChIKeyUGQWBAKSJIHTCR-FUBQLUNQSA-N
XLogP3.29
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(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)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 101217340) is (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is C=C(C)C(O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(OC)cc1)CC2=O.
What is the InChIKey of (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is UGQWBAKSJIHTCR-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H22O6/c1-11(2)15(22)8-14-16(23)9-17(24)20-18(25)10-19(27-21(14)20)12-4-6-13(26-3)7-5-12/h4-7,9,15,19,22-24H,1,8,10H2,2-3H3/t15?,19-/m0/s1.
What are the key properties of (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 370.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 101217340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).