[(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate

C17H28O2 — CID 175902742

IUPAC[(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)(C)CCC[C@]12CC=C(C)C[C@H]2C
InChIInChI=1S/C17H28O2/c1-12-7-10-17(13(2)11-12)9-6-8-16(4,5)15(17)19-14(3)18/h7,13,15H,6,8-11H2,1-5H3/t13-,15-,17-/m1/s1
InChIKeyOOEDQCLPDCXMMC-FRFSOERESA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds1

About [(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate

[(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate (PubChem CID 175902742) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate.

Molecular Properties

Compound Name[(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate
PubChem CID175902742
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)(C)CCC[C@]12CC=C(C)C[C@H]2C
InChIInChI=1S/C17H28O2/c1-12-7-10-17(13(2)11-12)9-6-8-16(4,5)15(17)19-14(3)18/h7,13,15H,6,8-11H2,1-5H3/t13-,15-,17-/m1/s1
InChIKeyOOEDQCLPDCXMMC-FRFSOERESA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.49
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

[(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate
CID 23266000
(1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
CID 14396665
[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate
CID 11528517
[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
CID 71394308
methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate
CID 23391669
[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 102497675
[(1R,6R)-2,2,6-trimethylcyclohexyl] hydrogen carbonate
CID 69113031
2-methyl-2-[(1R,6R)-1,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 134979642
(2S)-2-[(1R,4S,5S)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]-2-methyloxirane
CID 165415543
[4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 85198651
(6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate
CID 153379150
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate?
The IUPAC name of [(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate (CID 175902742) is [(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate.
What is the SMILES notation for [(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate?
The canonical SMILES for [(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate is CC(=O)O[C@@H]1C(C)(C)CCC[C@]12CC=C(C)C[C@H]2C.
What is the InChIKey of [(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate?
The InChIKey is OOEDQCLPDCXMMC-FRFSOERESA-N. The full InChI is InChI=1S/C17H28O2/c1-12-7-10-17(13(2)11-12)9-6-8-16(4,5)15(17)19-14(3)18/h7,13,15H,6,8-11H2,1-5H3/t13-,15-,17-/m1/s1.
What are the key properties of [(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate?
[(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate has a molecular weight of 264.41 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate is sourced from PubChem (CID 175902742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).