(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one

C7H10O5 — CID 10125106

IUPAC(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@@H]2C[C@@]1(O)C[C@@H](O)[C@H]2O
InChIInChI=1S/C7H10O5/c8-3-1-7(11)2-4(5(3)9)12-6(7)10/h3-5,8-9,11H,1-2H2/t3-,4-,5-,7+/m1/s1
InChIKeyQPJRIFFWEBJVFN-WYWMIBKRSA-N
MW174.15 g/mol
LogP-1.84
Rot. Bonds

About (1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one

(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 10125106) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID10125106
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@@H]2C[C@@]1(O)C[C@@H](O)[C@H]2O
InChIInChI=1S/C7H10O5/c8-3-1-7(11)2-4(5(3)9)12-6(7)10/h3-5,8-9,11H,1-2H2/t3-,4-,5-,7+/m1/s1
InChIKeyQPJRIFFWEBJVFN-WYWMIBKRSA-N
XLogP-1.84
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one (CID 10125106) is (1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one is O=C1O[C@@H]2C[C@@]1(O)C[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is QPJRIFFWEBJVFN-WYWMIBKRSA-N. The full InChI is InChI=1S/C7H10O5/c8-3-1-7(11)2-4(5(3)9)12-6(7)10/h3-5,8-9,11H,1-2H2/t3-,4-,5-,7+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 174.15 g/mol, XLogP of -1.84, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 10125106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).