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

C23H28O7 — CID 151399493

IUPAC(2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid
SMILESCCCCCC[C@@H](C(=O)O)c1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2
InChIInChI=1S/C23H28O7/c1-2-3-4-5-6-15(23(28)29)14-10-18(25)16-12-20(27)22(30-21(16)11-14)13-7-8-17(24)19(26)9-13/h7-11,15,20,22,24-27H,2-6,12H2,1H3,(H,28,29)/t15-,20-,22?/m1/s1
InChIKeyOWECBLOGEXNTDT-LDHILPOSSA-N
MW416.47 g/mol
LogP3.98
Rot. Bonds8

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

(2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid (PubChem CID 151399493) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid
PubChem CID151399493
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name(2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid
SMILESCCCCCC[C@@H](C(=O)O)c1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2
InChIInChI=1S/C23H28O7/c1-2-3-4-5-6-15(23(28)29)14-10-18(25)16-12-20(27)22(30-21(16)11-14)13-7-8-17(24)19(26)9-13/h7-11,15,20,22,24-27H,2-6,12H2,1H3,(H,28,29)/t15-,20-,22?/m1/s1
InChIKeyOWECBLOGEXNTDT-LDHILPOSSA-N
XLogP3.98
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate
CID 86271808
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate
CID 174915758
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
4-carboxy-2,6-dihydroxyphenolate;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 54725816
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 23658135
[(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate
CID 118875747
2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175607583
2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid
CID 172699730
2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 24814100
2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 74323771

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid?
The IUPAC name of (2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid (CID 151399493) is (2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid.
What is the SMILES notation for (2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid?
The canonical SMILES for (2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid is CCCCCC[C@@H](C(=O)O)c1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2.
What is the InChIKey of (2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid?
The InChIKey is OWECBLOGEXNTDT-LDHILPOSSA-N. The full InChI is InChI=1S/C23H28O7/c1-2-3-4-5-6-15(23(28)29)14-10-18(25)16-12-20(27)22(30-21(16)11-14)13-7-8-17(24)19(26)9-13/h7-11,15,20,22,24-27H,2-6,12H2,1H3,(H,28,29)/t15-,20-,22?/m1/s1.
What are the key properties of (2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid?
(2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid has a molecular weight of 416.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid is sourced from PubChem (CID 151399493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).