[(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate

C14H20O3 — CID 101096330

IUPAC[(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@H](C)[C@@]12CC=CC(=O)C2
InChIInChI=1S/C14H20O3/c1-10-5-3-7-13(17-11(2)15)14(10)8-4-6-12(16)9-14/h4,6,10,13H,3,5,7-9H2,1-2H3/t10-,13+,14+/m1/s1
InChIKeyORIDNGNTBHGWDF-SWHYSGLUSA-N
MW236.31 g/mol
LogP2.64
Rot. Bonds1

About [(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate

[(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate (PubChem CID 101096330) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate
PubChem CID101096330
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@H](C)[C@@]12CC=CC(=O)C2
InChIInChI=1S/C14H20O3/c1-10-5-3-7-13(17-11(2)15)14(10)8-4-6-12(16)9-14/h4,6,10,13H,3,5,7-9H2,1-2H3/t10-,13+,14+/m1/s1
InChIKeyORIDNGNTBHGWDF-SWHYSGLUSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 101412395
[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 11957939
[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
CID 164678101
5-hydroxy-5-methylcyclohex-2-en-1-one
CID 89287800
[(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate
CID 11074972
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(2E)-8-methylcyclooct-2-en-1-yl] acetate
CID 159103280
[(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate
CID 54470961
(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 71665668
(2,2-dimethyloxan-3-yl) acetate
CID 155712609
(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
CID 11096465
[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate
CID 100932552

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate?
The IUPAC name of [(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate (CID 101096330) is [(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate.
What is the SMILES notation for [(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate?
The canonical SMILES for [(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate is CC(=O)O[C@H]1CCC[C@@H](C)[C@@]12CC=CC(=O)C2.
What is the InChIKey of [(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate?
The InChIKey is ORIDNGNTBHGWDF-SWHYSGLUSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-5-3-7-13(17-11(2)15)14(10)8-4-6-12(16)9-14/h4,6,10,13H,3,5,7-9H2,1-2H3/t10-,13+,14+/m1/s1.
What are the key properties of [(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate?
[(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate has a molecular weight of 236.31 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate is sourced from PubChem (CID 101096330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).