2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone

C21H23ClO6 — CID 90945195

IUPAC2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone
SMILESCc1ccc(C2[C@@](O)([C@H](O)CO)[C@H](O)[C@@]2(O)C(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H23ClO6/c1-12-5-7-14(8-6-12)18-20(27,19(26)21(18,28)17(25)11-23)16(24)10-13-3-2-4-15(22)9-13/h2-9,17-19,23,25-28H,10-11H2,1H3/t17-,18?,19-,20-,21+/m1/s1
InChIKeyHFCXUDLYBIDKGY-PQQKJQCNSA-N
MW406.86 g/mol
LogP0.73
Rot. Bonds6

About 2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone

2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone (PubChem CID 90945195) has the molecular formula C21H23ClO6 and a molecular weight of 406.86 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone
PubChem CID90945195
Molecular FormulaC21H23ClO6
Molecular Weight406.86 g/mol
Exact Mass406.12
IUPAC Name2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone
SMILESCc1ccc(C2[C@@](O)([C@H](O)CO)[C@H](O)[C@@]2(O)C(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H23ClO6/c1-12-5-7-14(8-6-12)18-20(27,19(26)21(18,28)17(25)11-23)16(24)10-13-3-2-4-15(22)9-13/h2-9,17-19,23,25-28H,10-11H2,1H3/t17-,18?,19-,20-,21+/m1/s1
InChIKeyHFCXUDLYBIDKGY-PQQKJQCNSA-N
XLogP0.73
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 18094062

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone (CID 90945195) is 2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone is Cc1ccc(C2[C@@](O)([C@H](O)CO)[C@H](O)[C@@]2(O)C(=O)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone?
The InChIKey is HFCXUDLYBIDKGY-PQQKJQCNSA-N. The full InChI is InChI=1S/C21H23ClO6/c1-12-5-7-14(8-6-12)18-20(27,19(26)21(18,28)17(25)11-23)16(24)10-13-3-2-4-15(22)9-13/h2-9,17-19,23,25-28H,10-11H2,1H3/t17-,18?,19-,20-,21+/m1/s1.
What are the key properties of 2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone?
2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone has a molecular weight of 406.86 g/mol, XLogP of 0.73, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[(1R,2S,3R)-3-[(1R)-1,2-dihydroxyethyl]-1,2,3-trihydroxy-4-(4-methylphenyl)cyclobutyl]ethanone is sourced from PubChem (CID 90945195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).