(5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol

C12H16Cl2O4 — CID 155706322

IUPAC(5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol
SMILESC[C@](O)(CC(O)C(O)CO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2O4/c1-12(18,5-10(16)11(17)6-15)7-2-3-8(13)9(14)4-7/h2-4,10-11,15-18H,5-6H2,1H3/t10?,11?,12-/m0/s1
InChIKeyJXGOGQOAEGLHGB-MCIGGMRASA-N
MW295.16 g/mol
LogP1.31
Rot. Bonds5

About (5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol

(5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol (PubChem CID 155706322) has the molecular formula C12H16Cl2O4 and a molecular weight of 295.16 g/mol. Its IUPAC name is (5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol.

Molecular Properties

Compound Name(5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol
PubChem CID155706322
Molecular FormulaC12H16Cl2O4
Molecular Weight295.16 g/mol
Exact Mass294.04
IUPAC Name(5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol
SMILESC[C@](O)(CC(O)C(O)CO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2O4/c1-12(18,5-10(16)11(17)6-15)7-2-3-8(13)9(14)4-7/h2-4,10-11,15-18H,5-6H2,1H3/t10?,11?,12-/m0/s1
InChIKeyJXGOGQOAEGLHGB-MCIGGMRASA-N
XLogP1.31
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol?
The IUPAC name of (5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol (CID 155706322) is (5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol.
What is the SMILES notation for (5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol?
The canonical SMILES for (5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol is C[C@](O)(CC(O)C(O)CO)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol?
The InChIKey is JXGOGQOAEGLHGB-MCIGGMRASA-N. The full InChI is InChI=1S/C12H16Cl2O4/c1-12(18,5-10(16)11(17)6-15)7-2-3-8(13)9(14)4-7/h2-4,10-11,15-18H,5-6H2,1H3/t10?,11?,12-/m0/s1.
What are the key properties of (5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol?
(5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol has a molecular weight of 295.16 g/mol, XLogP of 1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dichlorophenyl)hexane-1,2,3,5-tetrol is sourced from PubChem (CID 155706322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).