(2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one

C15H22O2 — CID 15475316

IUPAC(2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one
SMILESCC1=C2[C@H](CC1=O)[C@@H](C)CC[C@H](C)[C@@]1(C)O[C@@H]21
InChIInChI=1S/C15H22O2/c1-8-5-6-9(2)15(4)14(17-15)13-10(3)12(16)7-11(8)13/h8-9,11,14H,5-7H2,1-4H3/t8-,9-,11+,14-,15+/m0/s1
InChIKeyDAHTUHNTQCWSPH-NYWQGFLHSA-N
MW234.34 g/mol
LogP3.12
Rot. Bonds

About (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one

(2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one (PubChem CID 15475316) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one.

Molecular Properties

Compound Name(2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one
PubChem CID15475316
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one
SMILESCC1=C2[C@H](CC1=O)[C@@H](C)CC[C@H](C)[C@@]1(C)O[C@@H]21
InChIInChI=1S/C15H22O2/c1-8-5-6-9(2)15(4)14(17-15)13-10(3)12(16)7-11(8)13/h8-9,11,14H,5-7H2,1-4H3/t8-,9-,11+,14-,15+/m0/s1
InChIKeyDAHTUHNTQCWSPH-NYWQGFLHSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one with MolForge

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Related Compounds

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(5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 11160719
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CID 118701348
(8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione
CID 162871957
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CID 95240977
5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
CID 85177083
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CID 74074172
1,4,7-trimethylbicyclo[3.2.1]oct-6-en-8-one
CID 121221889
4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one?
The IUPAC name of (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one (CID 15475316) is (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one.
What is the SMILES notation for (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one?
The canonical SMILES for (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one is CC1=C2[C@H](CC1=O)[C@@H](C)CC[C@H](C)[C@@]1(C)O[C@@H]21.
What is the InChIKey of (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one?
The InChIKey is DAHTUHNTQCWSPH-NYWQGFLHSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-5-6-9(2)15(4)14(17-15)13-10(3)12(16)7-11(8)13/h8-9,11,14H,5-7H2,1-4H3/t8-,9-,11+,14-,15+/m0/s1.
What are the key properties of (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one?
(2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one has a molecular weight of 234.34 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one is sourced from PubChem (CID 15475316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).