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

C25H32O10 — CID 102470539

IUPAC[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
SMILESCOc1cc(CCC(CC(CCc2cc(O)c(O)c(OC)c2)OC(C)=O)OC(C)=O)cc(O)c1O
InChIInChI=1S/C25H32O10/c1-14(26)34-18(7-5-16-9-20(28)24(30)22(11-16)32-3)13-19(35-15(2)27)8-6-17-10-21(29)25(31)23(12-17)33-4/h9-12,18-19,28-31H,5-8,13H2,1-4H3
InChIKeyHIZXQSROCAMVNS-UHFFFAOYSA-N
MW492.52 g/mol
LogP3.35
Rot. Bonds12

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

[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate (PubChem CID 102470539) has the molecular formula C25H32O10 and a molecular weight of 492.52 g/mol. Its IUPAC name is [5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
PubChem CID102470539
Molecular FormulaC25H32O10
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC Name[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
SMILESCOc1cc(CCC(CC(CCc2cc(O)c(O)c(OC)c2)OC(C)=O)OC(C)=O)cc(O)c1O
InChIInChI=1S/C25H32O10/c1-14(26)34-18(7-5-16-9-20(28)24(30)22(11-16)32-3)13-19(35-15(2)27)8-6-17-10-21(29)25(31)23(12-17)33-4/h9-12,18-19,28-31H,5-8,13H2,1-4H3
InChIKeyHIZXQSROCAMVNS-UHFFFAOYSA-N
XLogP3.35
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
CID 102571606
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
CID 162994100
[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 162793650
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541
(2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate
CID 162812058
[(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate
CID 71590928
[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate
CID 163151908
5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539
[(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
[(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-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol
CID 150070360

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate?
The IUPAC name of [5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate (CID 102470539) is [5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate.
What is the SMILES notation for [5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate?
The canonical SMILES for [5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate is COc1cc(CCC(CC(CCc2cc(O)c(O)c(OC)c2)OC(C)=O)OC(C)=O)cc(O)c1O.
What is the InChIKey of [5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate?
The InChIKey is HIZXQSROCAMVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O10/c1-14(26)34-18(7-5-16-9-20(28)24(30)22(11-16)32-3)13-19(35-15(2)27)8-6-17-10-21(29)25(31)23(12-17)33-4/h9-12,18-19,28-31H,5-8,13H2,1-4H3.
What are the key properties of [5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate?
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate has a molecular weight of 492.52 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate is sourced from PubChem (CID 102470539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).