[(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate

C17H24O3 — CID 139116022

IUPAC[(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate
SMILESCC(=O)O[C@H]1C=C(C)[C@H]2C(=O)[C@]13[C@H](CC[C@@H]3C)C2(C)C
InChIInChI=1S/C17H24O3/c1-9-8-13(20-11(3)18)17-10(2)6-7-12(17)16(4,5)14(9)15(17)19/h8,10,12-14H,6-7H2,1-5H3/t10-,12+,13-,14-,17+/m0/s1
InChIKeyDAFYYNHHMUQQHV-LNKRAPBGSA-N
MW276.38 g/mol
LogP3.14
Rot. Bonds1

About [(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate

[(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate (PubChem CID 139116022) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate.

Molecular Properties

Compound Name[(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate
PubChem CID139116022
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate
SMILESCC(=O)O[C@H]1C=C(C)[C@H]2C(=O)[C@]13[C@H](CC[C@@H]3C)C2(C)C
InChIInChI=1S/C17H24O3/c1-9-8-13(20-11(3)18)17-10(2)6-7-12(17)16(4,5)14(9)15(17)19/h8,10,12-14H,6-7H2,1-5H3/t10-,12+,13-,14-,17+/m0/s1
InChIKeyDAFYYNHHMUQQHV-LNKRAPBGSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate with MolForge

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Related Compounds

Cedrenyl acetate
CID 102120
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 15906465
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 21668639
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbut-2-enoate
CID 21668640
[(1R,2R,6S,7S)-1,2,6-trimethyl-8-tricyclo[5.3.1.02,6]undec-8-enyl]methyl acetate
CID 101431828
[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 162924109
[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate
CID 162968789
[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate
CID 162998932
[(1S,3aR,5E,9S,12aS)-3a,6-dimethyl-10-methylidene-3-oxo-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 70676027
[(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate
CID 71747580
[(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate
CID 134840484
[(2R)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate
CID 134944251

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate?
The IUPAC name of [(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate (CID 139116022) is [(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate.
What is the SMILES notation for [(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate?
The canonical SMILES for [(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate is CC(=O)O[C@H]1C=C(C)[C@H]2C(=O)[C@]13[C@H](CC[C@@H]3C)C2(C)C.
What is the InChIKey of [(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate?
The InChIKey is DAFYYNHHMUQQHV-LNKRAPBGSA-N. The full InChI is InChI=1S/C17H24O3/c1-9-8-13(20-11(3)18)17-10(2)6-7-12(17)16(4,5)14(9)15(17)19/h8,10,12-14H,6-7H2,1-5H3/t10-,12+,13-,14-,17+/m0/s1.
What are the key properties of [(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate?
[(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate is sourced from PubChem (CID 139116022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).