[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate

C27H28O12 — CID 163026484

IUPAC[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)C=CCCC2=O)O[C@@H]1CO)c1ccccc1
InChIInChI=1S/C27H28O12/c28-13-19-23(39-24(33)15-6-2-1-3-7-15)21(31)22(32)25(38-19)37-18-10-9-17(29)12-16(18)14-36-26(34)27(35)11-5-4-8-20(27)30/h1-3,5-7,9-12,19,21-23,25,28-29,31-32,35H,4,8,13-14H2/t19-,21+,22-,23-,25-,27-/m1/s1
InChIKeyXBIKYSOVRUWWOS-GYARYYMISA-N
MW544.51 g/mol
LogP0.13
Rot. Bonds8

About [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate

[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 163026484) has the molecular formula C27H28O12 and a molecular weight of 544.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
PubChem CID163026484
Molecular FormulaC27H28O12
Molecular Weight544.51 g/mol
Exact Mass544.16
IUPAC Name[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)C=CCCC2=O)O[C@@H]1CO)c1ccccc1
InChIInChI=1S/C27H28O12/c28-13-19-23(39-24(33)15-6-2-1-3-7-15)21(31)22(32)25(38-19)37-18-10-9-17(29)12-16(18)14-36-26(34)27(35)11-5-4-8-20(27)30/h1-3,5-7,9-12,19,21-23,25,28-29,31-32,35H,4,8,13-14H2/t19-,21+,22-,23-,25-,27-/m1/s1
InChIKeyXBIKYSOVRUWWOS-GYARYYMISA-N
XLogP0.13
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate with MolForge

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Related Compounds

[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 14048611
[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 71533242
[3-hydroxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 162953000
[3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 162952998
[5-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
CID 101244598
[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 71533181
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate
CID 122396073
[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[[(1R,2S,3S,6R)-1,2,3,6-tetrahydroxycyclohexanecarbonyl]oxymethyl]phenoxy]oxan-2-yl]methyl benzoate
CID 98598119
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[[(1R,2S,3S,6R)-1,2,3,6-tetrahydroxycyclohexanecarbonyl]oxymethyl]phenoxy]oxan-2-yl]methyl benzoate
CID 163059178
[2-[6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate
CID 78157325
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
CID 44577154
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 102148149

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 163026484) is [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate is O=C(O[C@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)C=CCCC2=O)O[C@@H]1CO)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate?
The InChIKey is XBIKYSOVRUWWOS-GYARYYMISA-N. The full InChI is InChI=1S/C27H28O12/c28-13-19-23(39-24(33)15-6-2-1-3-7-15)21(31)22(32)25(38-19)37-18-10-9-17(29)12-16(18)14-36-26(34)27(35)11-5-4-8-20(27)30/h1-3,5-7,9-12,19,21-23,25,28-29,31-32,35H,4,8,13-14H2/t19-,21+,22-,23-,25-,27-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate?
[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 544.51 g/mol, XLogP of 0.13, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 163026484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).