(2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one

C18H18O5 — CID 22880444

IUPAC(2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one
SMILESCOc1ccc([C@]2(O)Oc3ccccc3C(=O)[C@H]2C)cc1OC
InChIInChI=1S/C18H18O5/c1-11-17(19)13-6-4-5-7-14(13)23-18(11,20)12-8-9-15(21-2)16(10-12)22-3/h4-11,20H,1-3H3/t11-,18-/m1/s1
InChIKeyITAVWDHOYOYTKO-ADLMAVQZSA-N
MW314.34 g/mol
LogP2.76
Rot. Bonds3

About (2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one

(2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one (PubChem CID 22880444) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one.

Molecular Properties

Compound Name(2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one
PubChem CID22880444
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one
SMILESCOc1ccc([C@]2(O)Oc3ccccc3C(=O)[C@H]2C)cc1OC
InChIInChI=1S/C18H18O5/c1-11-17(19)13-6-4-5-7-14(13)23-18(11,20)12-8-9-15(21-2)16(10-12)22-3/h4-11,20H,1-3H3/t11-,18-/m1/s1
InChIKeyITAVWDHOYOYTKO-ADLMAVQZSA-N
XLogP2.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one?
The IUPAC name of (2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one (CID 22880444) is (2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one.
What is the SMILES notation for (2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one?
The canonical SMILES for (2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one is COc1ccc([C@]2(O)Oc3ccccc3C(=O)[C@H]2C)cc1OC.
What is the InChIKey of (2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one?
The InChIKey is ITAVWDHOYOYTKO-ADLMAVQZSA-N. The full InChI is InChI=1S/C18H18O5/c1-11-17(19)13-6-4-5-7-14(13)23-18(11,20)12-8-9-15(21-2)16(10-12)22-3/h4-11,20H,1-3H3/t11-,18-/m1/s1.
What are the key properties of (2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one?
(2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one has a molecular weight of 314.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one is sourced from PubChem (CID 22880444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).