[2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate

C26H26O11 — CID 53374507

IUPAC[2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate
SMILESCOc1cc(O)c2c(c1)OC(c1cc(O)c(OC)c(O)c1)C(OC(=O)c1cc(O)c(OC)c(OC)c1)C2
InChIInChI=1S/C26H26O11/c1-32-14-9-16(27)15-11-22(37-26(31)13-7-19(30)25(35-4)21(8-13)33-2)23(36-20(15)10-14)12-5-17(28)24(34-3)18(29)6-12/h5-10,22-23,27-30H,11H2,1-4H3
InChIKeyGABVWGNDJNPFEN-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.45
Rot. Bonds7

About [2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate

[2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate (PubChem CID 53374507) has the molecular formula C26H26O11 and a molecular weight of 514.48 g/mol. Its IUPAC name is [2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate
PubChem CID53374507
Molecular FormulaC26H26O11
Molecular Weight514.48 g/mol
Exact Mass514.15
IUPAC Name[2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate
SMILESCOc1cc(O)c2c(c1)OC(c1cc(O)c(OC)c(O)c1)C(OC(=O)c1cc(O)c(OC)c(OC)c1)C2
InChIInChI=1S/C26H26O11/c1-32-14-9-16(27)15-11-22(37-26(31)13-7-19(30)25(35-4)21(8-13)33-2)23(36-20(15)10-14)12-5-17(28)24(34-3)18(29)6-12/h5-10,22-23,27-30H,11H2,1-4H3
InChIKeyGABVWGNDJNPFEN-UHFFFAOYSA-N
XLogP3.45
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3R)-5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 139249204
[5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
CID 53357909
[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 118218670
[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 175537214
[(2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
CID 25060974
[(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
CID 166479837
[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate
CID 56846842
[(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
CID 101115400
[2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 135993847
[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate
CID 163183949
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methylbenzoate
CID 160928712
[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 122179373

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate?
The IUPAC name of [2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate (CID 53374507) is [2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate?
The canonical SMILES for [2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate is COc1cc(O)c2c(c1)OC(c1cc(O)c(OC)c(O)c1)C(OC(=O)c1cc(O)c(OC)c(OC)c1)C2.
What is the InChIKey of [2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate?
The InChIKey is GABVWGNDJNPFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O11/c1-32-14-9-16(27)15-11-22(37-26(31)13-7-19(30)25(35-4)21(8-13)33-2)23(36-20(15)10-14)12-5-17(28)24(34-3)18(29)6-12/h5-10,22-23,27-30H,11H2,1-4H3.
What are the key properties of [2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate?
[2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate has a molecular weight of 514.48 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate is sourced from PubChem (CID 53374507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).