(1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one

C8H8O — CID 131138904

IUPAC(1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one
SMILESO=C1[C@@H]2[C@@H]3C=C[C@H]1C[C@@H]32
InChIInChI=1S/C8H8O/c9-8-4-1-2-5-6(3-4)7(5)8/h1-2,4-7H,3H2/t4-,5+,6-,7+/m0/s1
InChIKeyJMOCWSNJQORWOT-BNHYGAARSA-N
MW120.15 g/mol
LogP1.01
Rot. Bonds

About (1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one

(1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one (PubChem CID 131138904) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is (1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one.

Molecular Properties

Compound Name(1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one
PubChem CID131138904
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Name(1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one
SMILESO=C1[C@@H]2[C@@H]3C=C[C@H]1C[C@@H]32
InChIInChI=1S/C8H8O/c9-8-4-1-2-5-6(3-4)7(5)8/h1-2,4-7H,3H2/t4-,5+,6-,7+/m0/s1
InChIKeyJMOCWSNJQORWOT-BNHYGAARSA-N
XLogP1.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one with MolForge

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Related Compounds

(1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one
CID 2316340
pentacyclo[7.5.0.02,8.03,12.05,11]tetradeca-6,13-dien-4-one
CID 102239353
(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124604678
(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726446
(1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione
CID 98557587
(1R,4R)-bicyclo[2.2.1]hept-2-en-7-one
CID 50919073
(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 124536586
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 90482653
(1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one
CID 101347395
(1S,2R,3S,4R,5S,7R,9S,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 98557480

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one?
The IUPAC name of (1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one (CID 131138904) is (1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one.
What is the SMILES notation for (1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one?
The canonical SMILES for (1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one is O=C1[C@@H]2[C@@H]3C=C[C@H]1C[C@@H]32.
What is the InChIKey of (1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one?
The InChIKey is JMOCWSNJQORWOT-BNHYGAARSA-N. The full InChI is InChI=1S/C8H8O/c9-8-4-1-2-5-6(3-4)7(5)8/h1-2,4-7H,3H2/t4-,5+,6-,7+/m0/s1.
What are the key properties of (1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one?
(1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one has a molecular weight of 120.15 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one is sourced from PubChem (CID 131138904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).