[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate

C18H24O9 — CID 162890392

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate
SMILESCC(=CCO)CO[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H24O9/c1-10(6-7-19)8-26-18-16(23)15(22)14(21)13(27-18)9-25-17(24)11-2-4-12(20)5-3-11/h2-6,13-16,18-23H,7-9H2,1H3/t13-,14-,15+,16-,18-/m1/s1
InChIKeyNNYUPPPAKLXEOF-XLKGFZLASA-N
MW384.38 g/mol
LogP-0.69
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 162890392) has the molecular formula C18H24O9 and a molecular weight of 384.38 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate
PubChem CID162890392
Molecular FormulaC18H24O9
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate
SMILESCC(=CCO)CO[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H24O9/c1-10(6-7-19)8-26-18-16(23)15(22)14(21)13(27-18)9-25-17(24)11-2-4-12(20)5-3-11/h2-6,13-16,18-23H,7-9H2,1H3/t13-,14-,15+,16-,18-/m1/s1
InChIKeyNNYUPPPAKLXEOF-XLKGFZLASA-N
XLogP-0.69
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 5-0.69
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

[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 171123599
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 162817420
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate
CID 163185179
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
[(2R,3S,4S,5R,6S)-6-(2-formyl-4-hydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 57409244
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
CID 163060075
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102023507
[(2R,3S,4R,5R,6R)-3-(4-bromobenzoyl)oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate
CID 102391967

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate (CID 162890392) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate is CC(=CCO)CO[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate?
The InChIKey is NNYUPPPAKLXEOF-XLKGFZLASA-N. The full InChI is InChI=1S/C18H24O9/c1-10(6-7-19)8-26-18-16(23)15(22)14(21)13(27-18)9-25-17(24)11-2-4-12(20)5-3-11/h2-6,13-16,18-23H,7-9H2,1H3/t13-,14-,15+,16-,18-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 384.38 g/mol, XLogP of -0.69, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 162890392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).