methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate

C21H20O7 — CID 124879262

IUPACmethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1oc2ccccc2c(=O)c1O
InChIInChI=1S/C21H20O7/c1-25-16-9-8-12(10-17(16)26-2)14(11-18(22)27-3)21-20(24)19(23)13-6-4-5-7-15(13)28-21/h4-10,14,24H,11H2,1-3H3/t14-/m0/s1
InChIKeyRGCRGNIEZGVGQE-AWEZNQCLSA-N
MW384.38 g/mol
LogP3.21
Rot. Bonds6

About methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate (PubChem CID 124879262) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
PubChem CID124879262
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1oc2ccccc2c(=O)c1O
InChIInChI=1S/C21H20O7/c1-25-16-9-8-12(10-17(16)26-2)14(11-18(22)27-3)21-20(24)19(23)13-6-4-5-7-15(13)28-21/h4-10,14,24H,11H2,1-3H3/t14-/m0/s1
InChIKeyRGCRGNIEZGVGQE-AWEZNQCLSA-N
XLogP3.21
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate?
The IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate (CID 124879262) is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate?
The canonical SMILES for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate is COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1oc2ccccc2c(=O)c1O.
What is the InChIKey of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate?
The InChIKey is RGCRGNIEZGVGQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20O7/c1-25-16-9-8-12(10-17(16)26-2)14(11-18(22)27-3)21-20(24)19(23)13-6-4-5-7-15(13)28-21/h4-10,14,24H,11H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate?
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate has a molecular weight of 384.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate is sourced from PubChem (CID 124879262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).