(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione

C20H21ClO6 — CID 90985190

IUPAC(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione
SMILESO=C(C(=O)[C@H](O)C(O)Cc1ccccc1)[C@@H](O)C(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClO6/c21-14-8-6-13(7-9-14)11-16(23)18(25)20(27)19(26)17(24)15(22)10-12-4-2-1-3-5-12/h1-9,15-18,22-25H,10-11H2/t15?,16?,17-,18+/m1/s1
InChIKeyXEFCTLGJAGJPJZ-HIEASXQVSA-N
MW392.84 g/mol
LogP0.71
Rot. Bonds9

About (3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione

(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione (PubChem CID 90985190) has the molecular formula C20H21ClO6 and a molecular weight of 392.84 g/mol. Its IUPAC name is (3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione.

Molecular Properties

Compound Name(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione
PubChem CID90985190
Molecular FormulaC20H21ClO6
Molecular Weight392.84 g/mol
Exact Mass392.10
IUPAC Name(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione
SMILESO=C(C(=O)[C@H](O)C(O)Cc1ccccc1)[C@@H](O)C(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClO6/c21-14-8-6-13(7-9-14)11-16(23)18(25)20(27)19(26)17(24)15(22)10-12-4-2-1-3-5-12/h1-9,15-18,22-25H,10-11H2/t15?,16?,17-,18+/m1/s1
InChIKeyXEFCTLGJAGJPJZ-HIEASXQVSA-N
XLogP0.71
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione
CID 54060479
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione
CID 54250401
(3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione
CID 54178101
1-(4-chlorophenyl)-2-phenylethanol
CID 10966396
(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 54545376
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 60797754
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
1,3-bis(4-chlorophenyl)propan-2-ol
CID 19824078
2-amino-3-phenylpropanoic acid;chlorobenzene
CID 174438338

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione?
The IUPAC name of (3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione (CID 90985190) is (3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione.
What is the SMILES notation for (3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione?
The canonical SMILES for (3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione is O=C(C(=O)[C@H](O)C(O)Cc1ccccc1)[C@@H](O)C(O)Cc1ccc(Cl)cc1.
What is the InChIKey of (3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione?
The InChIKey is XEFCTLGJAGJPJZ-HIEASXQVSA-N. The full InChI is InChI=1S/C20H21ClO6/c21-14-8-6-13(7-9-14)11-16(23)18(25)20(27)19(26)17(24)15(22)10-12-4-2-1-3-5-12/h1-9,15-18,22-25H,10-11H2/t15?,16?,17-,18+/m1/s1.
What are the key properties of (3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione?
(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione has a molecular weight of 392.84 g/mol, XLogP of 0.71, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione is sourced from PubChem (CID 90985190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).