(1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one

C8H8O2 — CID 98059330

IUPAC(1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one
SMILESO=C1O[C@@H]2C=CC=C[C@@H]1C2
InChIInChI=1S/C8H8O2/c9-8-6-3-1-2-4-7(5-6)10-8/h1-4,6-7H,5H2/t6-,7-/m1/s1
InChIKeyGFUHHAFPAPLHDR-RNFRBKRXSA-N
MW136.15 g/mol
LogP1.04
Rot. Bonds

About (1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one

(1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one (PubChem CID 98059330) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is (1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one.

Molecular Properties

Compound Name(1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one
PubChem CID98059330
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name(1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one
SMILESO=C1O[C@@H]2C=CC=C[C@@H]1C2
InChIInChI=1S/C8H8O2/c9-8-6-3-1-2-4-7(5-6)10-8/h1-4,6-7H,5H2/t6-,7-/m1/s1
InChIKeyGFUHHAFPAPLHDR-RNFRBKRXSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

12-oxatetracyclo[11.4.1.02,11.04,9]octadeca-2(11),4,6,8,14,16-hexaene-3,10-dione
CID 101138705
(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 142991530
(1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 149429847
2-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12846325
tert-butyl N-[(1R,2S,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 56595362
tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 132934426
9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one
CID 130147789
[(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate
CID 139933881
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98538987
(1R,6S,8R)-8-phenylbicyclo[4.2.1]nona-2,4-dien-7-one
CID 42644034
(1R,3R,6R,8R,9S,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-2(7),4-diene-10,12-dione
CID 124923051

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one?
The IUPAC name of (1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one (CID 98059330) is (1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one.
What is the SMILES notation for (1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one?
The canonical SMILES for (1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one is O=C1O[C@@H]2C=CC=C[C@@H]1C2.
What is the InChIKey of (1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one?
The InChIKey is GFUHHAFPAPLHDR-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H8O2/c9-8-6-3-1-2-4-7(5-6)10-8/h1-4,6-7H,5H2/t6-,7-/m1/s1.
What are the key properties of (1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one?
(1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one has a molecular weight of 136.15 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one is sourced from PubChem (CID 98059330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).