[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate

C23H28O8 — CID 162661618

IUPAC[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C23H28O8/c1-2-14-3-7-16(8-4-14)22(28)30-17-9-5-15(6-10-17)11-12-29-23-21(27)20(26)19(25)18(13-24)31-23/h3-10,18-21,23-27H,2,11-13H2,1H3/t18-,19-,20+,21-,23-/m1/s1
InChIKeyHFXXVUMRAWXZAN-ZFVIQDPVSA-N
MW432.47 g/mol
LogP0.83
Rot. Bonds8

About [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate

[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate (PubChem CID 162661618) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate
PubChem CID162661618
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C23H28O8/c1-2-14-3-7-16(8-4-14)22(28)30-17-9-5-15(6-10-17)11-12-29-23-21(27)20(26)19(25)18(13-24)31-23/h3-10,18-21,23-27H,2,11-13H2,1H3/t18-,19-,20+,21-,23-/m1/s1
InChIKeyHFXXVUMRAWXZAN-ZFVIQDPVSA-N
XLogP0.83
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] prop-2-enoate
CID 162661013
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol
CID 172883416
(2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169106470
N-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]naphthalene-2-carboxamide
CID 175518420
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 40535908
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 56674552
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
[4-[4-(2-methoxyethyl)benzoyl]oxyphenyl] 4-(2-methoxyethyl)benzoate
CID 58090360
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
CID 85355170
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]oxane-3,4,5-triol
CID 10088852

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate?
The IUPAC name of [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate (CID 162661618) is [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate.
What is the SMILES notation for [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate?
The canonical SMILES for [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccc(CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate?
The InChIKey is HFXXVUMRAWXZAN-ZFVIQDPVSA-N. The full InChI is InChI=1S/C23H28O8/c1-2-14-3-7-16(8-4-14)22(28)30-17-9-5-15(6-10-17)11-12-29-23-21(27)20(26)19(25)18(13-24)31-23/h3-10,18-21,23-27H,2,11-13H2,1H3/t18-,19-,20+,21-,23-/m1/s1.
What are the key properties of [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate?
[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate has a molecular weight of 432.47 g/mol, XLogP of 0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate is sourced from PubChem (CID 162661618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).