(1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione

C12H12O2 — CID 98557587

IUPAC(1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione
SMILESO=C1C[C@H]2[C@H]3C=C[C@H]4[C@H]2CC(=O)[C@@H]4[C@H]13
InChIInChI=1S/C12H12O2/c13-9-3-7-5-1-2-6-8(7)4-10(14)12(6)11(5)9/h1-2,5-8,11-12H,3-4H2/t5-,6+,7+,8-,11+,12-
InChIKeyFWEOTUVCRKMCLO-IRHARMPHSA-N
MW188.23 g/mol
LogP1.21
Rot. Bonds

About (1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione

(1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione (PubChem CID 98557587) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione.

Molecular Properties

Compound Name(1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione
PubChem CID98557587
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione
SMILESO=C1C[C@H]2[C@H]3C=C[C@H]4[C@H]2CC(=O)[C@@H]4[C@H]13
InChIInChI=1S/C12H12O2/c13-9-3-7-5-1-2-6-8(7)4-10(14)12(6)11(5)9/h1-2,5-8,11-12H,3-4H2/t5-,6+,7+,8-,11+,12-
InChIKeyFWEOTUVCRKMCLO-IRHARMPHSA-N
XLogP1.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.21
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

(1R,2R,3S,5S,6R,9S,10R,13S,14S,15S)-hexacyclo[7.5.1.02,5.03,13.06,15.010,14]pentadec-11-ene-4,8-dione
CID 125033386
(1R,2R,3S,5S,6R,9S,10R,13S,14R,15S)-hexacyclo[7.5.1.02,5.03,13.06,15.010,14]pentadec-11-ene-4,8-dione
CID 125033385
(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one
CID 130834071
(1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one
CID 131138904
(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
pentacyclo[7.5.0.02,8.03,12.05,11]tetradeca-6,13-dien-4-one
CID 102239353
(2S)-2-fluorocyclopropan-1-one
CID 71362545
(1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one
CID 2316340
3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione
CID 85125810
pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione
CID 14639363
pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 90482653

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione?
The IUPAC name of (1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione (CID 98557587) is (1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione.
What is the SMILES notation for (1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione?
The canonical SMILES for (1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione is O=C1C[C@H]2[C@H]3C=C[C@H]4[C@H]2CC(=O)[C@@H]4[C@H]13.
What is the InChIKey of (1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione?
The InChIKey is FWEOTUVCRKMCLO-IRHARMPHSA-N. The full InChI is InChI=1S/C12H12O2/c13-9-3-7-5-1-2-6-8(7)4-10(14)12(6)11(5)9/h1-2,5-8,11-12H,3-4H2/t5-,6+,7+,8-,11+,12-.
What are the key properties of (1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione?
(1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione has a molecular weight of 188.23 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione is sourced from PubChem (CID 98557587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).