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

C19H20O7 — CID 10882910

IUPAC[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2OC(C)=O)cc1OC
InChIInChI=1S/C19H20O7/c1-10(20)25-18-9-13-14(22)7-12(21)8-16(13)26-19(18)11-4-5-15(23-2)17(6-11)24-3/h4-8,18-19,21-22H,9H2,1-3H3/t18-,19+/m0/s1
InChIKeyVXMCLUHWCOFSNJ-RBUKOAKNSA-N
MW360.36 g/mol
LogP2.72
Rot. Bonds4

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

[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 10882910) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID10882910
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2OC(C)=O)cc1OC
InChIInChI=1S/C19H20O7/c1-10(20)25-18-9-13-14(22)7-12(21)8-16(13)26-19(18)11-4-5-15(23-2)17(6-11)24-3/h4-8,18-19,21-22H,9H2,1-3H3/t18-,19+/m0/s1
InChIKeyVXMCLUHWCOFSNJ-RBUKOAKNSA-N
XLogP2.72
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 59086273
2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 54571165
ethane;(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 91371558
[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 23241616
[(2R,3S)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102098578
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
CID 86271533
[(2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
CID 25060974
[2-methoxy-4-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl] hydrogen sulfate
CID 71251657
[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 71579211
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449
[(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102092506
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
CID 69138980

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate (CID 10882910) is [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate is COc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2OC(C)=O)cc1OC.
What is the InChIKey of [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is VXMCLUHWCOFSNJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H20O7/c1-10(20)25-18-9-13-14(22)7-12(21)8-16(13)26-19(18)11-4-5-15(23-2)17(6-11)24-3/h4-8,18-19,21-22H,9H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate?
[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 360.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 10882910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).