(1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one

C8H12O4 — CID 71603023

IUPAC(1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2C[C@@H](CO1)[C@H](O)[C@@H]2O
InChIInChI=1S/C8H12O4/c9-6-2-4-1-5(3-12-6)8(11)7(4)10/h4-5,7-8,10-11H,1-3H2/t4-,5+,7-,8+/m1/s1
InChIKeyWZVODFKQVZREAF-ROHCDXGRSA-N
MW172.18 g/mol
LogP-0.71
Rot. Bonds

About (1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one

(1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one (PubChem CID 71603023) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one
PubChem CID71603023
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2C[C@@H](CO1)[C@H](O)[C@@H]2O
InChIInChI=1S/C8H12O4/c9-6-2-4-1-5(3-12-6)8(11)7(4)10/h4-5,7-8,10-11H,1-3H2/t4-,5+,7-,8+/m1/s1
InChIKeyWZVODFKQVZREAF-ROHCDXGRSA-N
XLogP-0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one (CID 71603023) is (1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one is O=C1C[C@H]2C[C@@H](CO1)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one?
The InChIKey is WZVODFKQVZREAF-ROHCDXGRSA-N. The full InChI is InChI=1S/C8H12O4/c9-6-2-4-1-5(3-12-6)8(11)7(4)10/h4-5,7-8,10-11H,1-3H2/t4-,5+,7-,8+/m1/s1.
What are the key properties of (1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one?
(1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one has a molecular weight of 172.18 g/mol, XLogP of -0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 71603023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).