[4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate

C19H24O9 — CID 163040006

IUPAC[4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate
SMILESO=C(OC1C(Oc2ccc(O)cc2CO)OC(CO)C(O)C1O)C1C=CCC1
InChIInChI=1S/C19H24O9/c20-8-11-7-12(22)5-6-13(11)26-19-17(16(24)15(23)14(9-21)27-19)28-18(25)10-3-1-2-4-10/h1,3,5-7,10,14-17,19-24H,2,4,8-9H2
InChIKeyXAZLCNROSZJLMR-UHFFFAOYSA-N
MW396.39 g/mol
LogP-0.42
Rot. Bonds6

About [4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate

[4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate (PubChem CID 163040006) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate
PubChem CID163040006
Molecular FormulaC19H24O9
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Name[4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate
SMILESO=C(OC1C(Oc2ccc(O)cc2CO)OC(CO)C(O)C1O)C1C=CCC1
InChIInChI=1S/C19H24O9/c20-8-11-7-12(22)5-6-13(11)26-19-17(16(24)15(23)14(9-21)27-19)28-18(25)10-3-1-2-4-10/h1,3,5-7,10,14-17,19-24H,2,4,8-9H2
InChIKeyXAZLCNROSZJLMR-UHFFFAOYSA-N
XLogP-0.42
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(cyclopent-2-ene-1-carbonyloxy)-6-(cyclopent-2-ene-1-carbonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-(cyclopent-2-ene-1-carbonyloxy)-1,6-dihydroxy-3-oxocyclohexane-1-carboxylate
CID 44715714
[2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate
CID 162807941
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate
CID 122396073
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol
CID 11078329
[5-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
CID 101244598
butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
CID 162855179
[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate
CID 85235549
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 163069122
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162921410
1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 78171443

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate?
The IUPAC name of [4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate (CID 163040006) is [4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for [4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate?
The canonical SMILES for [4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate is O=C(OC1C(Oc2ccc(O)cc2CO)OC(CO)C(O)C1O)C1C=CCC1.
What is the InChIKey of [4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate?
The InChIKey is XAZLCNROSZJLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O9/c20-8-11-7-12(22)5-6-13(11)26-19-17(16(24)15(23)14(9-21)27-19)28-18(25)10-3-1-2-4-10/h1,3,5-7,10,14-17,19-24H,2,4,8-9H2.
What are the key properties of [4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate?
[4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate has a molecular weight of 396.39 g/mol, XLogP of -0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 163040006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).