(2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol

C14H20Cl2O2 — CID 167110393

IUPAC(2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol
SMILESC[C@@H](CC(C)(C)[C@@H](O)CO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H20Cl2O2/c1-9(7-14(2,3)13(18)8-17)10-4-5-11(15)12(16)6-10/h4-6,9,13,17-18H,7-8H2,1-3H3/t9-,13-/m0/s1
InChIKeyIXCQRDHTUIXEIC-ZANVPECISA-N
MW291.22 g/mol
LogP3.87
Rot. Bonds5

About (2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol

(2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol (PubChem CID 167110393) has the molecular formula C14H20Cl2O2 and a molecular weight of 291.22 g/mol. Its IUPAC name is (2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol.

Molecular Properties

Compound Name(2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol
PubChem CID167110393
Molecular FormulaC14H20Cl2O2
Molecular Weight291.22 g/mol
Exact Mass290.08
IUPAC Name(2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol
SMILESC[C@@H](CC(C)(C)[C@@H](O)CO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H20Cl2O2/c1-9(7-14(2,3)13(18)8-17)10-4-5-11(15)12(16)6-10/h4-6,9,13,17-18H,7-8H2,1-3H3/t9-,13-/m0/s1
InChIKeyIXCQRDHTUIXEIC-ZANVPECISA-N
XLogP3.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
4-(3,4-dichlorophenyl)pentane-1,2-diol
CID 83931310
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
2-(3,4-dichlorophenyl)-3-methylbutan-1-ol
CID 82082656
1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol
CID 103456454
(2R)-2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]propan-1-ol
CID 93082510
3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol
CID 115920580
4-amino-4-(3,4-dichlorophenyl)-2,2-dimethylbutanamide
CID 65297365
1-(3,4-dichlorophenyl)-3-methoxy-3-methylbutan-1-amine
CID 103024800
(1S,2R)-2-amino-1-(3,4-dichlorophenyl)propan-1-ol
CID 28743731
(2S)-2-amino-2-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 74889971

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol?
The IUPAC name of (2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol (CID 167110393) is (2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol.
What is the SMILES notation for (2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol?
The canonical SMILES for (2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol is C[C@@H](CC(C)(C)[C@@H](O)CO)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol?
The InChIKey is IXCQRDHTUIXEIC-ZANVPECISA-N. The full InChI is InChI=1S/C14H20Cl2O2/c1-9(7-14(2,3)13(18)8-17)10-4-5-11(15)12(16)6-10/h4-6,9,13,17-18H,7-8H2,1-3H3/t9-,13-/m0/s1.
What are the key properties of (2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol?
(2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol has a molecular weight of 291.22 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(3,4-dichlorophenyl)-3,3-dimethylhexane-1,2-diol is sourced from PubChem (CID 167110393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).