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

C20H20Cl2O6 — CID 54545376

IUPAC(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
SMILESO=C(C(=O)[C@H](O)C(O)Cc1ccccc1Cl)[C@@H](O)C(O)Cc1ccccc1Cl
InChIInChI=1S/C20H20Cl2O6/c21-13-7-3-1-5-11(13)9-15(23)17(25)19(27)20(28)18(26)16(24)10-12-6-2-4-8-14(12)22/h1-8,15-18,23-26H,9-10H2/t15?,16?,17-,18+
InChIKeyZGDZGICMYRQYOK-OWCVQMPJSA-N
MW427.28 g/mol
LogP1.36
Rot. Bonds9

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

(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione (PubChem CID 54545376) has the molecular formula C20H20Cl2O6 and a molecular weight of 427.28 g/mol. Its IUPAC name is (3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione.

Molecular Properties

Compound Name(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
PubChem CID54545376
Molecular FormulaC20H20Cl2O6
Molecular Weight427.28 g/mol
Exact Mass426.06
IUPAC Name(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
SMILESO=C(C(=O)[C@H](O)C(O)Cc1ccccc1Cl)[C@@H](O)C(O)Cc1ccccc1Cl
InChIInChI=1S/C20H20Cl2O6/c21-13-7-3-1-5-11(13)9-15(23)17(25)19(27)20(28)18(26)16(24)10-12-6-2-4-8-14(12)22/h1-8,15-18,23-26H,9-10H2/t15?,16?,17-,18+
InChIKeyZGDZGICMYRQYOK-OWCVQMPJSA-N
XLogP1.36
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 51.36
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

1-(2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
CID 103312429
(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione
CID 90985190
4-(2-chlorophenyl)-3-methylbutan-2-one
CID 59397015
3-bromo-4-(2-chlorophenyl)butan-2-one
CID 62395500
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
1-(2-chlorophenyl)-3-methoxy-4-methylpentan-2-ol
CID 116711926
(1R)-1,2-bis(2-chlorophenyl)ethanol
CID 86310638
[5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate
CID 90018911
(5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione
CID 54060479
4-(2-chlorophenyl)-3-hydroxy-2,2-dimethylbutanamide
CID 90691212
(3R,4S,5R,6R)-1-(2-chlorophenyl)-3,4,5,6-tetrahydroxyoctan-2-one
CID 159278588
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione?
The IUPAC name of (3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione (CID 54545376) is (3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione.
What is the SMILES notation for (3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione?
The canonical SMILES for (3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione is O=C(C(=O)[C@H](O)C(O)Cc1ccccc1Cl)[C@@H](O)C(O)Cc1ccccc1Cl.
What is the InChIKey of (3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione?
The InChIKey is ZGDZGICMYRQYOK-OWCVQMPJSA-N. The full InChI is InChI=1S/C20H20Cl2O6/c21-13-7-3-1-5-11(13)9-15(23)17(25)19(27)20(28)18(26)16(24)10-12-6-2-4-8-14(12)22/h1-8,15-18,23-26H,9-10H2/t15?,16?,17-,18+.
What are the key properties of (3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione?
(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione has a molecular weight of 427.28 g/mol, XLogP of 1.36, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione is sourced from PubChem (CID 54545376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).