[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate

C20H22O6 — CID 23241616

IUPAC[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H](OC(C)=O)C2
InChIInChI=1S/C20H22O6/c1-12(21)25-19-9-13-5-7-15(22-2)11-17(13)26-20(19)14-6-8-16(23-3)18(10-14)24-4/h5-8,10-11,19-20H,9H2,1-4H3/t19-,20-/m0/s1
InChIKeyJNHNULLTFNKCJB-PMACEKPBSA-N
MW358.39 g/mol
LogP3.32
Rot. Bonds5

About [(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate

[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 23241616) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID23241616
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H](OC(C)=O)C2
InChIInChI=1S/C20H22O6/c1-12(21)25-19-9-13-5-7-15(22-2)11-17(13)26-20(19)14-6-8-16(23-3)18(10-14)24-4/h5-8,10-11,19-20H,9H2,1-4H3/t19-,20-/m0/s1
InChIKeyJNHNULLTFNKCJB-PMACEKPBSA-N
XLogP3.32
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate (CID 23241616) is [(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate is COc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H](OC(C)=O)C2.
What is the InChIKey of [(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is JNHNULLTFNKCJB-PMACEKPBSA-N. The full InChI is InChI=1S/C20H22O6/c1-12(21)25-19-9-13-5-7-15(22-2)11-17(13)26-20(19)14-6-8-16(23-3)18(10-14)24-4/h5-8,10-11,19-20H,9H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of [(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 358.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 23241616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).