[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate

C20H30O8 — CID 42636275

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H30O8/c1-3-5-6-12(4-2)19(25)26-11-15-16(22)17(23)18(24)20(28-15)27-14-9-7-13(21)8-10-14/h7-10,12,15-18,20-24H,3-6,11H2,1-2H3/t12?,15-,16-,17+,18-,20-/m1/s1
InChIKeyQLSMRKPXTFSRLZ-WJXCIPQMSA-N
MW398.45 g/mol
LogP1.34
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate (PubChem CID 42636275) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate
PubChem CID42636275
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H30O8/c1-3-5-6-12(4-2)19(25)26-11-15-16(22)17(23)18(24)20(28-15)27-14-9-7-13(21)8-10-14/h7-10,12,15-18,20-24H,3-6,11H2,1-2H3/t12?,15-,16-,17+,18-,20-/m1/s1
InChIKeyQLSMRKPXTFSRLZ-WJXCIPQMSA-N
XLogP1.34
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
2-ethyl-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
CID 70910366
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
[3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate
CID 75293889
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl phosphate
CID 25245837
butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
CID 162855179
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3830523
[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5321781
butyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54392356
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate (CID 42636275) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate is CCCCC(CC)C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate?
The InChIKey is QLSMRKPXTFSRLZ-WJXCIPQMSA-N. The full InChI is InChI=1S/C20H30O8/c1-3-5-6-12(4-2)19(25)26-11-15-16(22)17(23)18(24)20(28-15)27-14-9-7-13(21)8-10-14/h7-10,12,15-18,20-24H,3-6,11H2,1-2H3/t12?,15-,16-,17+,18-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate has a molecular weight of 398.45 g/mol, XLogP of 1.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate is sourced from PubChem (CID 42636275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).