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

C6H12O6 — CID 18600751

IUPAC(2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol
SMILESO[C@@H]1[C@H](O)[C@H](O)CC(O)(O)[C@H]1O
InChIInChI=1S/C6H12O6/c7-2-1-6(11,12)5(10)4(9)3(2)8/h2-5,7-12H,1H2/t2-,3-,4-,5+/m1/s1
InChIKeyXLBBVJOJGOPZNJ-AIHAYLRMSA-N
MW180.16 g/mol
LogP-3.49
Rot. Bonds

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

(2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol (PubChem CID 18600751) has the molecular formula C6H12O6 and a molecular weight of 180.16 g/mol. Its IUPAC name is (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol
PubChem CID18600751
Molecular FormulaC6H12O6
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Name(2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol
SMILESO[C@@H]1[C@H](O)[C@H](O)CC(O)(O)[C@H]1O
InChIInChI=1S/C6H12O6/c7-2-1-6(11,12)5(10)4(9)3(2)8/h2-5,7-12H,1H2/t2-,3-,4-,5+/m1/s1
InChIKeyXLBBVJOJGOPZNJ-AIHAYLRMSA-N
XLogP-3.49
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500180.16
LogP ≤ 5-3.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol?
The IUPAC name of (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol (CID 18600751) is (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol?
The canonical SMILES for (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol is O[C@@H]1[C@H](O)[C@H](O)CC(O)(O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol?
The InChIKey is XLBBVJOJGOPZNJ-AIHAYLRMSA-N. The full InChI is InChI=1S/C6H12O6/c7-2-1-6(11,12)5(10)4(9)3(2)8/h2-5,7-12H,1H2/t2-,3-,4-,5+/m1/s1.
What are the key properties of (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol?
(2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol has a molecular weight of 180.16 g/mol, XLogP of -3.49, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol is sourced from PubChem (CID 18600751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).