(E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid

C21H28O8 — CID 144528432

IUPAC(E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid
SMILESCC1OC(OCCCCC/C=C/C(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccc(O)cc1
InChIInChI=1S/C21H28O8/c1-14-18(29-20(26)15-8-10-16(22)11-9-15)13-17(23)21(28-14)27-12-6-4-2-3-5-7-19(24)25/h5,7-11,14,17-18,21-23H,2-4,6,12-13H2,1H3,(H,24,25)/b7-5+/t14?,17-,18+,21?/m0/s1
InChIKeyQZKCIFUNSQBGPM-CMZGUSNRSA-N
MW408.45 g/mol
LogP2.63
Rot. Bonds10

About (E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid

(E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid (PubChem CID 144528432) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is (E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid.

Molecular Properties

Compound Name(E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid
PubChem CID144528432
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name(E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid
SMILESCC1OC(OCCCCC/C=C/C(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccc(O)cc1
InChIInChI=1S/C21H28O8/c1-14-18(29-20(26)15-8-10-16(22)11-9-15)13-17(23)21(28-14)27-12-6-4-2-3-5-7-19(24)25/h5,7-11,14,17-18,21-23H,2-4,6,12-13H2,1H3,(H,24,25)/b7-5+/t14?,17-,18+,21?/m0/s1
InChIKeyQZKCIFUNSQBGPM-CMZGUSNRSA-N
XLogP2.63
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E,8R)-8-[(2R,3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid
CID 90448381
(E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid
CID 163442100
(13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid
CID 159130930
[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate
CID 164829804
13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid
CID 162822051
16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
CID 162822049
[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
CID 144528453
19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid
CID 162822019
10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid
CID 163015649
[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 57333728
[(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate
CID 118894209

Frequently Asked Questions

What is the IUPAC name of (E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid?
The IUPAC name of (E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid (CID 144528432) is (E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid.
What is the SMILES notation for (E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid?
The canonical SMILES for (E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid is CC1OC(OCCCCC/C=C/C(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccc(O)cc1.
What is the InChIKey of (E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid?
The InChIKey is QZKCIFUNSQBGPM-CMZGUSNRSA-N. The full InChI is InChI=1S/C21H28O8/c1-14-18(29-20(26)15-8-10-16(22)11-9-15)13-17(23)21(28-14)27-12-6-4-2-3-5-7-19(24)25/h5,7-11,14,17-18,21-23H,2-4,6,12-13H2,1H3,(H,24,25)/b7-5+/t14?,17-,18+,21?/m0/s1.
What are the key properties of (E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid?
(E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid has a molecular weight of 408.45 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid is sourced from PubChem (CID 144528432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).