[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate

C21H22O8 — CID 91727421

IUPAC[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCOc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](OC(C)=O)C2=O
InChIInChI=1S/C21H22O8/c1-11(22)28-21-19(23)18-16(27-5)9-13(24-2)10-17(18)29-20(21)12-6-7-14(25-3)15(8-12)26-4/h6-10,20-21H,1-5H3/t20-,21+/m0/s1
InChIKeyGLXVHUKCCLAUKO-LEWJYISDSA-N
MW402.40 g/mol
LogP2.97
Rot. Bonds6

About [(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate

[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate (PubChem CID 91727421) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
PubChem CID91727421
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCOc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](OC(C)=O)C2=O
InChIInChI=1S/C21H22O8/c1-11(22)28-21-19(23)18-16(27-5)9-13(24-2)10-17(18)29-20(21)12-6-7-14(25-3)15(8-12)26-4/h6-10,20-21H,1-5H3/t20-,21+/m0/s1
InChIKeyGLXVHUKCCLAUKO-LEWJYISDSA-N
XLogP2.97
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S)-2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-2,3-dihydrochromen-4-one
CID 23270520
[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 11259330
(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 118983376
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162860029
[(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate
CID 7564629
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
[(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate
CID 122179401
(2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 154496184
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10403456
[(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14079030
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 3512642
[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 23241616

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate (CID 91727421) is [(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate is COc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](OC(C)=O)C2=O.
What is the InChIKey of [(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The InChIKey is GLXVHUKCCLAUKO-LEWJYISDSA-N. The full InChI is InChI=1S/C21H22O8/c1-11(22)28-21-19(23)18-16(27-5)9-13(24-2)10-17(18)29-20(21)12-6-7-14(25-3)15(8-12)26-4/h6-10,20-21H,1-5H3/t20-,21+/m0/s1.
What are the key properties of [(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate has a molecular weight of 402.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 91727421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).