[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate

C27H26O11 — CID 44577154

IUPAC[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C27H26O11/c28-17-10-11-20(16(12-17)13-35-26(34)18-8-4-5-9-19(18)29)37-27-24(32)23(31)22(30)21(38-27)14-36-25(33)15-6-2-1-3-7-15/h1-12,21-24,27-32H,13-14H2/t21-,22-,23+,24-,27-/m1/s1
InChIKeyVFIRGCIMGONIHP-YIHAFMAISA-N
MW526.49 g/mol
LogP1.50
Rot. Bonds8

About [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate

[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate (PubChem CID 44577154) has the molecular formula C27H26O11 and a molecular weight of 526.49 g/mol. Its IUPAC name is [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
PubChem CID44577154
Molecular FormulaC27H26O11
Molecular Weight526.49 g/mol
Exact Mass526.15
IUPAC Name[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C27H26O11/c28-17-10-11-20(16(12-17)13-35-26(34)18-8-4-5-9-19(18)29)37-27-24(32)23(31)22(30)21(38-27)14-36-25(33)15-6-2-1-3-7-15/h1-12,21-24,27-32H,13-14H2/t21-,22-,23+,24-,27-/m1/s1
InChIKeyVFIRGCIMGONIHP-YIHAFMAISA-N
XLogP1.50
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

[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
[(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
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 10741653
5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
CID 46210881
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate
CID 122396073
phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 102340977
2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 162817420
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate?
The IUPAC name of [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate (CID 44577154) is [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate.
What is the SMILES notation for [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate?
The canonical SMILES for [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate is O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate?
The InChIKey is VFIRGCIMGONIHP-YIHAFMAISA-N. The full InChI is InChI=1S/C27H26O11/c28-17-10-11-20(16(12-17)13-35-26(34)18-8-4-5-9-19(18)29)37-27-24(32)23(31)22(30)21(38-27)14-36-25(33)15-6-2-1-3-7-15/h1-12,21-24,27-32H,13-14H2/t21-,22-,23+,24-,27-/m1/s1.
What are the key properties of [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate?
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate has a molecular weight of 526.49 g/mol, XLogP of 1.50, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate is sourced from PubChem (CID 44577154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).