[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate

C23H28O7 — CID 86271808

IUPAC[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc(O)cc2c1C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C23H28O7/c1-2-3-4-5-6-7-22(28)29-20-11-15(24)12-21-16(20)13-19(27)23(30-21)14-8-9-17(25)18(26)10-14/h8-12,19,23-27H,2-7,13H2,1H3/t19-,23-/m1/s1
InChIKeyJUGOZNHZEAZRLG-AUSIDOKSSA-N
MW416.47 g/mol
LogP4.11
Rot. Bonds8

About [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate

[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate (PubChem CID 86271808) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate.

Molecular Properties

Compound Name[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate
PubChem CID86271808
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc(O)cc2c1C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C23H28O7/c1-2-3-4-5-6-7-22(28)29-20-11-15(24)12-21-16(20)13-19(27)23(30-21)14-8-9-17(25)18(26)10-14/h8-12,19,23-27H,2-7,13H2,1H3/t19-,23-/m1/s1
InChIKeyJUGOZNHZEAZRLG-AUSIDOKSSA-N
XLogP4.11
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.11
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate
CID 69306453
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate
CID 174915758
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146296140
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
(2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid
CID 151399493
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate
CID 69308955
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 23658135
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
CID 146291079

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate?
The IUPAC name of [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate (CID 86271808) is [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate.
What is the SMILES notation for [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate?
The canonical SMILES for [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate is CCCCCCCC(=O)Oc1cc(O)cc2c1C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2.
What is the InChIKey of [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate?
The InChIKey is JUGOZNHZEAZRLG-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H28O7/c1-2-3-4-5-6-7-22(28)29-20-11-15(24)12-21-16(20)13-19(27)23(30-21)14-8-9-17(25)18(26)10-14/h8-12,19,23-27H,2-7,13H2,1H3/t19-,23-/m1/s1.
What are the key properties of [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate?
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate has a molecular weight of 416.47 g/mol, XLogP of 4.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate is sourced from PubChem (CID 86271808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).