[2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate

C31H40O9 — CID 162824736

IUPAC[2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate
SMILESCCCCCCC(=O)OC1C(O)C(C)OC(O)C1OC(=O)C(=Cc1ccc(O)c(OC)c1)CCc1ccccc1
InChIInChI=1S/C31H40O9/c1-4-5-6-10-13-26(33)39-28-27(34)20(2)38-31(36)29(28)40-30(35)23(16-14-21-11-8-7-9-12-21)18-22-15-17-24(32)25(19-22)37-3/h7-9,11-12,15,17-20,27-29,31-32,34,36H,4-6,10,13-14,16H2,1-3H3
InChIKeyZDNHIDZBQGTZQH-UHFFFAOYSA-N
MW556.65 g/mol
LogP4.31
Rot. Bonds13

About [2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate

[2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate (PubChem CID 162824736) has the molecular formula C31H40O9 and a molecular weight of 556.65 g/mol. Its IUPAC name is [2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate.

Molecular Properties

Compound Name[2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate
PubChem CID162824736
Molecular FormulaC31H40O9
Molecular Weight556.65 g/mol
Exact Mass556.27
IUPAC Name[2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate
SMILESCCCCCCC(=O)OC1C(O)C(C)OC(O)C1OC(=O)C(=Cc1ccc(O)c(OC)c1)CCc1ccccc1
InChIInChI=1S/C31H40O9/c1-4-5-6-10-13-26(33)39-28-27(34)20(2)38-31(36)29(28)40-30(35)23(16-14-21-11-8-7-9-12-21)18-22-15-17-24(32)25(19-22)37-3/h7-9,11-12,15,17-20,27-29,31-32,34,36H,4-6,10,13-14,16H2,1-3H3
InChIKeyZDNHIDZBQGTZQH-UHFFFAOYSA-N
XLogP4.31
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162831554
[(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate
CID 162859902
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
CID 90970881
(3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate
CID 163088271
2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
CID 123723408
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadeca-1,3-dien-5-one
CID 86251922
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
CID 163029037

Frequently Asked Questions

What is the IUPAC name of [2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate?
The IUPAC name of [2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate (CID 162824736) is [2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate.
What is the SMILES notation for [2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate?
The canonical SMILES for [2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate is CCCCCCC(=O)OC1C(O)C(C)OC(O)C1OC(=O)C(=Cc1ccc(O)c(OC)c1)CCc1ccccc1.
What is the InChIKey of [2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate?
The InChIKey is ZDNHIDZBQGTZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O9/c1-4-5-6-10-13-26(33)39-28-27(34)20(2)38-31(36)29(28)40-30(35)23(16-14-21-11-8-7-9-12-21)18-22-15-17-24(32)25(19-22)37-3/h7-9,11-12,15,17-20,27-29,31-32,34,36H,4-6,10,13-14,16H2,1-3H3.
What are the key properties of [2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate?
[2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate has a molecular weight of 556.65 g/mol, XLogP of 4.31, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate is sourced from PubChem (CID 162824736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).