[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate

C22H28O7 — CID 102571606

IUPAC[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
SMILESCOc1cc(CCC(CCCCc2ccc(O)c(O)c2)OC(C)=O)cc(O)c1O
InChIInChI=1S/C22H28O7/c1-14(23)29-17(6-4-3-5-15-8-10-18(24)19(25)11-15)9-7-16-12-20(26)22(27)21(13-16)28-2/h8,10-13,17,24-27H,3-7,9H2,1-2H3
InChIKeyISMTYWQWKQRTNM-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.79
Rot. Bonds10

About [1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate

[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (PubChem CID 102571606) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate.

Molecular Properties

Compound Name[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
PubChem CID102571606
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
SMILESCOc1cc(CCC(CCCCc2ccc(O)c(O)c2)OC(C)=O)cc(O)c1O
InChIInChI=1S/C22H28O7/c1-14(23)29-17(6-4-3-5-15-8-10-18(24)19(25)11-15)9-7-16-12-20(26)22(27)21(13-16)28-2/h8,10-13,17,24-27H,3-7,9H2,1-2H3
InChIKeyISMTYWQWKQRTNM-UHFFFAOYSA-N
XLogP3.79
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
[(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl] acetate
CID 162992512
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 162793650
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol
CID 150070360
[(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate
CID 162826014
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
[(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 163161452
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
CID 11660490
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate?
The IUPAC name of [1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (CID 102571606) is [1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate.
What is the SMILES notation for [1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate?
The canonical SMILES for [1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate is COc1cc(CCC(CCCCc2ccc(O)c(O)c2)OC(C)=O)cc(O)c1O.
What is the InChIKey of [1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate?
The InChIKey is ISMTYWQWKQRTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O7/c1-14(23)29-17(6-4-3-5-15-8-10-18(24)19(25)11-15)9-7-16-12-20(26)22(27)21(13-16)28-2/h8,10-13,17,24-27H,3-7,9H2,1-2H3.
What are the key properties of [1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate?
[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate has a molecular weight of 404.46 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate is sourced from PubChem (CID 102571606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).