[(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

C27H32O14 — CID 163059178

IUPAC[(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
SMILESO=C(OC[C@@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)CC[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C27H32O14/c28-15-6-8-17(14(10-15)11-39-26(36)27(37)19(30)9-7-16(29)23(27)34)40-25-22(33)21(32)20(31)18(41-25)12-38-24(35)13-4-2-1-3-5-13/h1-6,8,10,16,18-23,25,28-34,37H,7,9,11-12H2/t16-,18-,19+,20+,21-,22-,23-,25+,27+/m0/s1
InChIKeyJMCVYQUHLKARLD-CVQBDGNVSA-N
MW580.54 g/mol
LogP-1.91
Rot. Bonds8

About [(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

[(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 (PubChem CID 163059178) has the molecular formula C27H32O14 and a molecular weight of 580.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163059178
Molecular FormulaC27H32O14
Molecular Weight580.54 g/mol
Exact Mass580.18
IUPAC Name[(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
SMILESO=C(OC[C@@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)CC[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C27H32O14/c28-15-6-8-17(14(10-15)11-39-26(36)27(37)19(30)9-7-16(29)23(27)34)40-25-22(33)21(32)20(31)18(41-25)12-38-24(35)13-4-2-1-3-5-13/h1-6,8,10,16,18-23,25,28-34,37H,7,9,11-12H2/t16-,18-,19+,20+,21-,22-,23-,25+,27+/m0/s1
InChIKeyJMCVYQUHLKARLD-CVQBDGNVSA-N
XLogP-1.91
TPSA232.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 5-1.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze [(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 with MolForge

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Related Compounds

[(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
[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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
CID 101244598
[(2R,3S,4S,5R,6S)-6-(2-formyl-4-hydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 57409244
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate
CID 122396073
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
[(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
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 102148149
phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 102340977
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(OC[C@@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)CC[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is JMCVYQUHLKARLD-CVQBDGNVSA-N. The full InChI is InChI=1S/C27H32O14/c28-15-6-8-17(14(10-15)11-39-26(36)27(37)19(30)9-7-16(29)23(27)34)40-25-22(33)21(32)20(31)18(41-25)12-38-24(35)13-4-2-1-3-5-13/h1-6,8,10,16,18-23,25,28-34,37H,7,9,11-12H2/t16-,18-,19+,20+,21-,22-,23-,25+,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 580.54 g/mol, XLogP of -1.91, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163059178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).