[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate

C20H20O8 — CID 102211562

IUPAC[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOC1=CC(=O)C2=C(O[C@H](c3ccc(OC)c(OC)c3)[C@@H](OC(C)=O)C2)C1=O
InChIInChI=1S/C20H20O8/c1-10(21)27-17-8-12-13(22)9-16(26-4)18(23)20(12)28-19(17)11-5-6-14(24-2)15(7-11)25-3/h5-7,9,17,19H,8H2,1-4H3/t17-,19+/m0/s1
InChIKeyHEYKXGGIMTTXKO-PKOBYXMFSA-N
MW388.37 g/mol
LogP2.03
Rot. Bonds5

About [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate

[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 102211562) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID102211562
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOC1=CC(=O)C2=C(O[C@H](c3ccc(OC)c(OC)c3)[C@@H](OC(C)=O)C2)C1=O
InChIInChI=1S/C20H20O8/c1-10(21)27-17-8-12-13(22)9-16(26-4)18(23)20(12)28-19(17)11-5-6-14(24-2)15(7-11)25-3/h5-7,9,17,19H,8H2,1-4H3/t17-,19+/m0/s1
InChIKeyHEYKXGGIMTTXKO-PKOBYXMFSA-N
XLogP2.03
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10882910
[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 23241616
[5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 636315
(4R,5R)-4-acetyl-5-(3,4-dimethoxyphenyl)oxolan-2-one
CID 71428897
[(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102092506
[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 91727421
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
[(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 122179388
[(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate
CID 10691541
methyl (2S,3S)-3-acetyloxy-6-[(2R,3S,4S)-3-acetyloxy-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromene-8-carboxylate
CID 162971324
[5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate
CID 162937159

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate (CID 102211562) is [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate is COC1=CC(=O)C2=C(O[C@H](c3ccc(OC)c(OC)c3)[C@@H](OC(C)=O)C2)C1=O.
What is the InChIKey of [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is HEYKXGGIMTTXKO-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H20O8/c1-10(21)27-17-8-12-13(22)9-16(26-4)18(23)20(12)28-19(17)11-5-6-14(24-2)15(7-11)25-3/h5-7,9,17,19H,8H2,1-4H3/t17-,19+/m0/s1.
What are the key properties of [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate?
[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 388.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 102211562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).