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

C15H20O9 — CID 150429859

IUPAC2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate
SMILESO=C(OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1
InChIInChI=1S/C15H20O9/c16-7-10-11(18)12(19)13(20)15(24-10)23-5-4-22-14(21)8-2-1-3-9(17)6-8/h1-3,6,10-13,15-20H,4-5,7H2/t10-,11-,12+,13-,15-/m1/s1
InChIKeyHJOCMGWZEQTZTQ-ZHZXCYKASA-N
MW344.32 g/mol
LogP-1.63
Rot. Bonds6

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

2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate (PubChem CID 150429859) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate
PubChem CID150429859
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate
SMILESO=C(OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1
InChIInChI=1S/C15H20O9/c16-7-10-11(18)12(19)13(20)15(24-10)23-5-4-22-14(21)8-2-1-3-9(17)6-8/h1-3,6,10-13,15-20H,4-5,7H2/t10-,11-,12+,13-,15-/m1/s1
InChIKeyHJOCMGWZEQTZTQ-ZHZXCYKASA-N
XLogP-1.63
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
[2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone
CID 139640223
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 102148149
1-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91101493
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(2,4,6-trihydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 156548372
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
(2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol;phenol
CID 174963793
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-naphthalen-1-ylethoxy)oxane-3,4,5-triol
CID 100994417
(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 162920074
(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 11796566

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate?
The IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate (CID 150429859) is 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate.
What is the SMILES notation for 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate?
The canonical SMILES for 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate is O=C(OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1.
What is the InChIKey of 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate?
The InChIKey is HJOCMGWZEQTZTQ-ZHZXCYKASA-N. The full InChI is InChI=1S/C15H20O9/c16-7-10-11(18)12(19)13(20)15(24-10)23-5-4-22-14(21)8-2-1-3-9(17)6-8/h1-3,6,10-13,15-20H,4-5,7H2/t10-,11-,12+,13-,15-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate?
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate has a molecular weight of 344.32 g/mol, XLogP of -1.63, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate is sourced from PubChem (CID 150429859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).