[2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone

C21H24O9 — CID 139640223

IUPAC[2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C21H24O9/c22-11-16-18(25)19(26)20(27)21(30-16)29-9-8-28-13-6-7-14(15(23)10-13)17(24)12-4-2-1-3-5-12/h1-7,10,16,18-23,25-27H,8-9,11H2/t16-,18-,19+,20-,21-/m1/s1
InChIKeyDKJGRAHCHJRJLS-QNDFHXLGSA-N
MW420.41 g/mol
LogP-0.18
Rot. Bonds8

About [2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone

[2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone (PubChem CID 139640223) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is [2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone
PubChem CID139640223
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Name[2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C21H24O9/c22-11-16-18(25)19(26)20(27)21(30-16)29-9-8-28-13-6-7-14(15(23)10-13)17(24)12-4-2-1-3-5-12/h1-7,10,16,18-23,25-27H,8-9,11H2/t16-,18-,19+,20-,21-/m1/s1
InChIKeyDKJGRAHCHJRJLS-QNDFHXLGSA-N
XLogP-0.18
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 5-0.18
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

[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581
[3,4-dihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 67128679
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
CID 7514105
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate
CID 150429859
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
1-(3-chlorophenyl)-3-[2-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propane-1,3-dione
CID 52918131
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone?
The IUPAC name of [2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone (CID 139640223) is [2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone?
The canonical SMILES for [2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.
What is the InChIKey of [2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone?
The InChIKey is DKJGRAHCHJRJLS-QNDFHXLGSA-N. The full InChI is InChI=1S/C21H24O9/c22-11-16-18(25)19(26)20(27)21(30-16)29-9-8-28-13-6-7-14(15(23)10-13)17(24)12-4-2-1-3-5-12/h1-7,10,16,18-23,25-27H,8-9,11H2/t16-,18-,19+,20-,21-/m1/s1.
What are the key properties of [2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone?
[2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone has a molecular weight of 420.41 g/mol, XLogP of -0.18, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 139640223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).