(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one

C8H8O2 — CID 130834071

IUPAC(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one
SMILESO=C1C[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C8H8O2/c9-5-3-4-6-1-2-7(10-6)8(4)5/h1-2,4,6-8H,3H2/t4-,6-,7+,8+/m0/s1
InChIKeyMNAGZKSZJTWUPV-ZAKLUEHWSA-N
MW136.15 g/mol
LogP0.53
Rot. Bonds

About (1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one

(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one (PubChem CID 130834071) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is (1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one
PubChem CID130834071
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one
SMILESO=C1C[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C8H8O2/c9-5-3-4-6-1-2-7(10-6)8(4)5/h1-2,4,6-8H,3H2/t4-,6-,7+,8+/m0/s1
InChIKeyMNAGZKSZJTWUPV-ZAKLUEHWSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 124604928
(1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione
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CID 89275286
(1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 124542857
(1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one
CID 50897592
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
(1R,2S,6R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]dec-8-ene
CID 10329483
(3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 110191474
(1R,2R,4R,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 129384175
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
(1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one?
The IUPAC name of (1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one (CID 130834071) is (1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one.
What is the SMILES notation for (1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one?
The canonical SMILES for (1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one is O=C1C[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one?
The InChIKey is MNAGZKSZJTWUPV-ZAKLUEHWSA-N. The full InChI is InChI=1S/C8H8O2/c9-5-3-4-6-1-2-7(10-6)8(4)5/h1-2,4,6-8H,3H2/t4-,6-,7+,8+/m0/s1.
What are the key properties of (1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one?
(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one has a molecular weight of 136.15 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one is sourced from PubChem (CID 130834071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).