(1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one

C5H6O4 — CID 11819103

IUPAC(1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one
SMILESO=C1OC[C@H]2OC[C@@H]1O2
InChIInChI=1S/C5H6O4/c6-5-3-1-7-4(9-3)2-8-5/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyUCMFXSJDFKONHF-IMJSIDKUSA-N
MW130.10 g/mol
LogP-0.72
Rot. Bonds

About (1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one

(1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one (PubChem CID 11819103) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is (1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one
PubChem CID11819103
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name(1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one
SMILESO=C1OC[C@H]2OC[C@@H]1O2
InChIInChI=1S/C5H6O4/c6-5-3-1-7-4(9-3)2-8-5/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyUCMFXSJDFKONHF-IMJSIDKUSA-N
XLogP-0.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 12896880
(1R,5R)-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 14557073
2,5,7-trioxabicyclo[2.2.1]heptane
CID 146477270
(3aR,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-6-one
CID 10329310
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 10772992
(1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one
CID 98093688
3,4-bis(sulfanyl)oxolan-2-one
CID 87332773
3,4-dimethyloxolan-2-one
CID 15090448
(3R,4S,5R,6R)-4,5,6-trihydroxy-3-sulfanyloxepan-2-one
CID 89253142
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 98044810
3,8-dioxabicyclo[3.2.1]octane-2,4-dione
CID 13425799

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one (CID 11819103) is (1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one is O=C1OC[C@H]2OC[C@@H]1O2.
What is the InChIKey of (1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one?
The InChIKey is UCMFXSJDFKONHF-IMJSIDKUSA-N. The full InChI is InChI=1S/C5H6O4/c6-5-3-1-7-4(9-3)2-8-5/h3-4H,1-2H2/t3-,4-/m0/s1.
What are the key properties of (1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one?
(1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one has a molecular weight of 130.10 g/mol, XLogP of -0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 11819103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).