(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone

C19H19ClO7 — CID 3068335

IUPAC(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H19ClO7/c20-12-5-1-10(2-6-12)15(22)11-3-7-13(8-4-11)26-19-18(25)17(24)16(23)14(9-21)27-19/h1-8,14,16-19,21,23-25H,9H2/t14-,16+,17+,18-,19-/m1/s1
InChIKeyFHGFQMNKMSEOMB-QFACEVIFSA-N
MW394.81 g/mol
LogP0.75
Rot. Bonds5

About (4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone

(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone (PubChem CID 3068335) has the molecular formula C19H19ClO7 and a molecular weight of 394.81 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
PubChem CID3068335
Molecular FormulaC19H19ClO7
Molecular Weight394.81 g/mol
Exact Mass394.08
IUPAC Name(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H19ClO7/c20-12-5-1-10(2-6-12)15(22)11-3-7-13(8-4-11)26-19-18(25)17(24)16(23)14(9-21)27-19/h1-8,14,16-19,21,23-25H,9H2/t14-,16+,17+,18-,19-/m1/s1
InChIKeyFHGFQMNKMSEOMB-QFACEVIFSA-N
XLogP0.75
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
CID 10200078
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride
CID 25030439
1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 4872984
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 40535908
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone (CID 3068335) is (4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone is O=C(c1ccc(Cl)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone?
The InChIKey is FHGFQMNKMSEOMB-QFACEVIFSA-N. The full InChI is InChI=1S/C19H19ClO7/c20-12-5-1-10(2-6-12)15(22)11-3-7-13(8-4-11)26-19-18(25)17(24)16(23)14(9-21)27-19/h1-8,14,16-19,21,23-25H,9H2/t14-,16+,17+,18-,19-/m1/s1.
What are the key properties of (4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone?
(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone has a molecular weight of 394.81 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 3068335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).