(3R,4R)-oxocane-3,4-diol

C7H14O3 — CID 158919848

IUPAC(3R,4R)-oxocane-3,4-diol
SMILESO[C@@H]1CCCCOC[C@H]1O
InChIInChI=1S/C7H14O3/c8-6-3-1-2-4-10-5-7(6)9/h6-9H,1-5H2/t6-,7-/m1/s1
InChIKeyJYULEKQYXDHMFG-RNFRBKRXSA-N
MW146.19 g/mol
LogP-0.09
Rot. Bonds

About (3R,4R)-oxocane-3,4-diol

(3R,4R)-oxocane-3,4-diol (PubChem CID 158919848) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is (3R,4R)-oxocane-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-oxocane-3,4-diol
PubChem CID158919848
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name(3R,4R)-oxocane-3,4-diol
SMILESO[C@@H]1CCCCOC[C@H]1O
InChIInChI=1S/C7H14O3/c8-6-3-1-2-4-10-5-7(6)9/h6-9H,1-5H2/t6-,7-/m1/s1
InChIKeyJYULEKQYXDHMFG-RNFRBKRXSA-N
XLogP-0.09
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-oxocane-3,4-diol?
The IUPAC name of (3R,4R)-oxocane-3,4-diol (CID 158919848) is (3R,4R)-oxocane-3,4-diol.
What is the SMILES notation for (3R,4R)-oxocane-3,4-diol?
The canonical SMILES for (3R,4R)-oxocane-3,4-diol is O[C@@H]1CCCCOC[C@H]1O.
What is the InChIKey of (3R,4R)-oxocane-3,4-diol?
The InChIKey is JYULEKQYXDHMFG-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H14O3/c8-6-3-1-2-4-10-5-7(6)9/h6-9H,1-5H2/t6-,7-/m1/s1.
What are the key properties of (3R,4R)-oxocane-3,4-diol?
(3R,4R)-oxocane-3,4-diol has a molecular weight of 146.19 g/mol, XLogP of -0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-oxocane-3,4-diol is sourced from PubChem (CID 158919848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).