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

C21H21ClO9 — CID 52918131

IUPAC1-(3-chlorophenyl)-3-[2-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propane-1,3-dione
SMILESO=C(CC(=O)c1ccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClO9/c22-11-3-1-2-10(6-11)14(24)8-16(26)13-5-4-12(7-15(13)25)30-21-20(29)19(28)18(27)17(9-23)31-21/h1-7,17-21,23,25,27-29H,8-9H2/t17-,18-,19+,20-,21?/m1/s1
InChIKeyUIBCQLRQQMVVNO-AWGDKMGJSA-N
MW452.84 g/mol
LogP0.68
Rot. Bonds7

About 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

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 (PubChem CID 52918131) has the molecular formula C21H21ClO9 and a molecular weight of 452.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propane-1,3-dione
PubChem CID52918131
Molecular FormulaC21H21ClO9
Molecular Weight452.84 g/mol
Exact Mass452.09
IUPAC Name1-(3-chlorophenyl)-3-[2-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propane-1,3-dione
SMILESO=C(CC(=O)c1ccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClO9/c22-11-3-1-2-10(6-11)14(24)8-16(26)13-5-4-12(7-15(13)25)30-21-20(29)19(28)18(27)17(9-23)31-21/h1-7,17-21,23,25,27-29H,8-9H2/t17-,18-,19+,20-,21?/m1/s1
InChIKeyUIBCQLRQQMVVNO-AWGDKMGJSA-N
XLogP0.68
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(=O)c1ccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is UIBCQLRQQMVVNO-AWGDKMGJSA-N. The full InChI is InChI=1S/C21H21ClO9/c22-11-3-1-2-10(6-11)14(24)8-16(26)13-5-4-12(7-15(13)25)30-21-20(29)19(28)18(27)17(9-23)31-21/h1-7,17-21,23,25,27-29H,8-9H2/t17-,18-,19+,20-,21?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 452.84 g/mol, XLogP of 0.68, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52918131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).