(1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol

C7H12O3 — CID 154469107

IUPAC(1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol
SMILESOC1O[C@H]2CCC1C[C@@H]2O
InChIInChI=1S/C7H12O3/c8-5-3-4-1-2-6(5)10-7(4)9/h4-9H,1-3H2/t4?,5-,6-,7?/m0/s1
InChIKeyOBDPZEYGCUEVAN-GRBLJGJFSA-N
MW144.17 g/mol
LogP-0.14
Rot. Bonds

About (1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol

(1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol (PubChem CID 154469107) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol.

Molecular Properties

Compound Name(1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol
PubChem CID154469107
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol
SMILESOC1O[C@H]2CCC1C[C@@H]2O
InChIInChI=1S/C7H12O3/c8-5-3-4-1-2-6(5)10-7(4)9/h4-9H,1-3H2/t4?,5-,6-,7?/m0/s1
InChIKeyOBDPZEYGCUEVAN-GRBLJGJFSA-N
XLogP-0.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol?
The IUPAC name of (1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol (CID 154469107) is (1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol.
What is the SMILES notation for (1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol?
The canonical SMILES for (1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol is OC1O[C@H]2CCC1C[C@@H]2O.
What is the InChIKey of (1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol?
The InChIKey is OBDPZEYGCUEVAN-GRBLJGJFSA-N. The full InChI is InChI=1S/C7H12O3/c8-5-3-4-1-2-6(5)10-7(4)9/h4-9H,1-3H2/t4?,5-,6-,7?/m0/s1.
What are the key properties of (1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol?
(1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol has a molecular weight of 144.17 g/mol, XLogP of -0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-2-oxabicyclo[2.2.2]octane-3,6-diol is sourced from PubChem (CID 154469107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).