[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate

C14H18O8 — CID 162979940

IUPAC[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate
SMILESO=C(Cc1ccc(O)cc1)OC1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18O8/c15-7-3-1-6(2-4-7)5-8(16)22-14-12(20)10(18)9(17)11(19)13(14)21/h1-4,9-15,17-21H,5H2/t9?,10-,11-,12-,13+,14?/m1/s1
InChIKeyDYXTYVPJBXFSMA-SSWXJSDOSA-N
MW314.29 g/mol
LogP-2.34
Rot. Bonds3

About [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate

[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate (PubChem CID 162979940) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate
PubChem CID162979940
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate
SMILESO=C(Cc1ccc(O)cc1)OC1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18O8/c15-7-3-1-6(2-4-7)5-8(16)22-14-12(20)10(18)9(17)11(19)13(14)21/h1-4,9-15,17-21H,5H2/t9?,10-,11-,12-,13+,14?/m1/s1
InChIKeyDYXTYVPJBXFSMA-SSWXJSDOSA-N
XLogP-2.34
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.29
LogP ≤ 5-2.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate with MolForge

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Related Compounds

(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate
CID 102242107
[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate
CID 162999751
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
2-(4-hydroxyphenyl)ethyl 2-phenylacetate
CID 24850763
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
2-(4-hydroxyphenyl)acetic acid;methyl 2-(4-hydroxyphenyl)acetate
CID 159047656
2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid
CID 52938188
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
1-(4-hydroxyphenyl)propan-2-one
CID 7019274

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate (CID 162979940) is [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate is O=C(Cc1ccc(O)cc1)OC1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate?
The InChIKey is DYXTYVPJBXFSMA-SSWXJSDOSA-N. The full InChI is InChI=1S/C14H18O8/c15-7-3-1-6(2-4-7)5-8(16)22-14-12(20)10(18)9(17)11(19)13(14)21/h1-4,9-15,17-21H,5H2/t9?,10-,11-,12-,13+,14?/m1/s1.
What are the key properties of [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate?
[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate has a molecular weight of 314.29 g/mol, XLogP of -2.34, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 162979940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).