(2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol

C7H14Cl2O6 — CID 142666939

IUPAC(2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol
SMILESCC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(Cl)Cl
InChIInChI=1S/C7H14Cl2O6/c1-2(10)3(11)4(12)5(13)6(14)7(8,9)15/h2-6,10-15H,1H3/t2?,3-,4+,5-,6-/m0/s1
InChIKeyBGAXDZIHNUFVCW-WQBDSHSPSA-N
MW265.09 g/mol
LogP-2.07
Rot. Bonds5

About (2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol

(2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol (PubChem CID 142666939) has the molecular formula C7H14Cl2O6 and a molecular weight of 265.09 g/mol. Its IUPAC name is (2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol
PubChem CID142666939
Molecular FormulaC7H14Cl2O6
Molecular Weight265.09 g/mol
Exact Mass264.02
IUPAC Name(2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol
SMILESCC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(Cl)Cl
InChIInChI=1S/C7H14Cl2O6/c1-2(10)3(11)4(12)5(13)6(14)7(8,9)15/h2-6,10-15H,1H3/t2?,3-,4+,5-,6-/m0/s1
InChIKeyBGAXDZIHNUFVCW-WQBDSHSPSA-N
XLogP-2.07
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.09
LogP ≤ 5-2.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-octane-2,3,4,5,6,7-hexol
CID 173491903
heptane-2,3,4,5,6-pentol
CID 59809248
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383
2,5-dimethylundecane-2,3,4,5,6,7,8,9,10-nonol
CID 89194517
1,1-dichloro-2-methylpropan-1-ol;methanol
CID 20560211
(2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol
CID 176637689
(3R)-4-methylpentane-2,3-diol
CID 59911125
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid
CID 173086648
1-amino-1-piperidin-4-ylhexane-1,2,3,4,5-pentol;dihydrochloride
CID 174971818
3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol
CID 87799633
(2S,3R,4S,5R)-7,7-dimethyloctane-2,3,4,5-tetrol
CID 58202019
1,1-bis[methyl(methylidene)-λ4-sulfanyl]hexane-2,3,4,5-tetrol
CID 45040361

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol (CID 142666939) is (2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol is CC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(Cl)Cl.
What is the InChIKey of (2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol?
The InChIKey is BGAXDZIHNUFVCW-WQBDSHSPSA-N. The full InChI is InChI=1S/C7H14Cl2O6/c1-2(10)3(11)4(12)5(13)6(14)7(8,9)15/h2-6,10-15H,1H3/t2?,3-,4+,5-,6-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol?
(2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol has a molecular weight of 265.09 g/mol, XLogP of -2.07, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-1,1-dichloroheptane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 142666939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).