(1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol

C5H8O3 — CID 91588647

IUPAC(1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol
SMILESO[C@H]1C[C@H]2OC[C@@H]1O2
InChIInChI=1S/C5H8O3/c6-3-1-5-7-2-4(3)8-5/h3-6H,1-2H2/t3-,4-,5-/m0/s1
InChIKeyGCFVUQWDSCGHSF-YUPRTTJUSA-N
MW116.12 g/mol
LogP-0.51
Rot. Bonds

About (1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol

(1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol (PubChem CID 91588647) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is (1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol.

Molecular Properties

Compound Name(1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol
PubChem CID91588647
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name(1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol
SMILESO[C@H]1C[C@H]2OC[C@@H]1O2
InChIInChI=1S/C5H8O3/c6-3-1-5-7-2-4(3)8-5/h3-6H,1-2H2/t3-,4-,5-/m0/s1
InChIKeyGCFVUQWDSCGHSF-YUPRTTJUSA-N
XLogP-0.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 68732339
2-prop-2-enyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 73196942
(2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
CID 74037775
[(1R,2S,3R,5R)-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 23260988
(1R,4R,7S,8R)-2,5-dioxabicyclo[2.2.2]octane-7,8-diol
CID 50930799
(1R,4S,11S,14R)-3,12,15,16-tetraoxa-6,9-dithiatricyclo[9.3.1.14,14]hexadecane
CID 102330892
2-oxabicyclo[1.1.1]pentan-4-ol
CID 171036027
2,5,7-trioxabicyclo[2.2.1]heptane
CID 146477270
(3R,5R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,5-diol
CID 102599956
(1R,3S,4R,5R,8R)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
CID 57197659
(1R,4S,5R,8S)-2,6-dioxabicyclo[3.2.1]octane-4,8-diol
CID 11040833
(1R,3S,4R,5R,8S)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
CID 57323795

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol?
The IUPAC name of (1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol (CID 91588647) is (1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol.
What is the SMILES notation for (1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol?
The canonical SMILES for (1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol is O[C@H]1C[C@H]2OC[C@@H]1O2.
What is the InChIKey of (1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol?
The InChIKey is GCFVUQWDSCGHSF-YUPRTTJUSA-N. The full InChI is InChI=1S/C5H8O3/c6-3-1-5-7-2-4(3)8-5/h3-6H,1-2H2/t3-,4-,5-/m0/s1.
What are the key properties of (1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol?
(1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol has a molecular weight of 116.12 g/mol, XLogP of -0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol is sourced from PubChem (CID 91588647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).