[4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate

C19H20O7 — CID 162962383

IUPAC[4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate
SMILESCOc1cc2c(cc1O)C(O)C(c1ccc(OC(C)=O)cc1OC)CO2
InChIInChI=1S/C19H20O7/c1-10(20)26-11-4-5-12(16(6-11)23-2)14-9-25-17-8-18(24-3)15(21)7-13(17)19(14)22/h4-8,14,19,21-22H,9H2,1-3H3
InChIKeyCZKYGETXMUWXNW-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.54
Rot. Bonds4

About [4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate

[4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate (PubChem CID 162962383) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is [4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate
PubChem CID162962383
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name[4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate
SMILESCOc1cc2c(cc1O)C(O)C(c1ccc(OC(C)=O)cc1OC)CO2
InChIInChI=1S/C19H20O7/c1-10(20)26-11-4-5-12(16(6-11)23-2)14-9-25-17-8-18(24-3)15(21)7-13(17)19(14)22/h4-8,14,19,21-22H,9H2,1-3H3
InChIKeyCZKYGETXMUWXNW-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol
CID 163164424
(3R,4S)-3-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 100961451
(3R,4R)-3-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 100961450
[3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate
CID 10342512
(3,4-dimethoxyphenyl) acetate
CID 593001
[(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate
CID 67266738
[4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate
CID 67268001
9-methoxy-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromene-3,10-diol
CID 46881109
(2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol
CID 25243328
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
7-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 162854280
3-amino-5-methoxy-2,3-dihydro-1-benzofuran-6-ol
CID 55292013

Frequently Asked Questions

What is the IUPAC name of [4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate?
The IUPAC name of [4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate (CID 162962383) is [4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate.
What is the SMILES notation for [4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate?
The canonical SMILES for [4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate is COc1cc2c(cc1O)C(O)C(c1ccc(OC(C)=O)cc1OC)CO2.
What is the InChIKey of [4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate?
The InChIKey is CZKYGETXMUWXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7/c1-10(20)26-11-4-5-12(16(6-11)23-2)14-9-25-17-8-18(24-3)15(21)7-13(17)19(14)22/h4-8,14,19,21-22H,9H2,1-3H3.
What are the key properties of [4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate?
[4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate has a molecular weight of 360.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate is sourced from PubChem (CID 162962383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).