1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one

C14H20O3 — CID 11287816

IUPAC1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one
SMILESCC(=O)C[C@@]1(O)C[C@@H]2C=C3CCCC[C@H]1[C@@H]3O2
InChIInChI=1S/C14H20O3/c1-9(15)7-14(16)8-11-6-10-4-2-3-5-12(14)13(10)17-11/h6,11-13,16H,2-5,7-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeySHKOBIKHHVYAHS-IGQOVBAYSA-N
MW236.31 g/mol
LogP1.98
Rot. Bonds2

About 1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one

1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one (PubChem CID 11287816) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one
PubChem CID11287816
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one
SMILESCC(=O)C[C@@]1(O)C[C@@H]2C=C3CCCC[C@H]1[C@@H]3O2
InChIInChI=1S/C14H20O3/c1-9(15)7-14(16)8-11-6-10-4-2-3-5-12(14)13(10)17-11/h6,11-13,16H,2-5,7-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeySHKOBIKHHVYAHS-IGQOVBAYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,5S,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76311899
Acrl toxin I A
CID 134687257
1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one
CID 162948733
(1R,4S,10S)-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-one
CID 11745191
Trichobisabolin M
CID 170989130
Trichobisabolin N
CID 170989132
(1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10798327
(1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11680259
7-Methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85272033
(1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10488661
(3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one
CID 10900999
(1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10976728

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one?
The IUPAC name of 1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one (CID 11287816) is 1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one.
What is the SMILES notation for 1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one?
The canonical SMILES for 1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one is CC(=O)C[C@@]1(O)C[C@@H]2C=C3CCCC[C@H]1[C@@H]3O2.
What is the InChIKey of 1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one?
The InChIKey is SHKOBIKHHVYAHS-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(15)7-14(16)8-11-6-10-4-2-3-5-12(14)13(10)17-11/h6,11-13,16H,2-5,7-8H2,1H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of 1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one?
1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4S,10S)-3-hydroxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one is sourced from PubChem (CID 11287816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).