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

C17H28O2 — CID 138665667

IUPAC[(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate
SMILESCC(=O)OC1C(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-/m0/s1
InChIKeyOOEDQCLPDCXMMC-YRFPZCSCSA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds1

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

[(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate (PubChem CID 138665667) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate.

Molecular Properties

Compound Name[(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate
PubChem CID138665667
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate
SMILESCC(=O)OC1C(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-/m0/s1
InChIKeyOOEDQCLPDCXMMC-YRFPZCSCSA-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

Spiro(5.5)undec-8-en-1-ol, 2,2,9,11-tetramethyl-, 1-acetate
CID 10038462
Junceol A
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Chrysanthenyl acetate
CID 162747
Abietyl acetate
CID 171324
trans-Chrysanthenyl acetate
CID 10899521
alpha-Eudesmol acetate
CID 6427486
[(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate
CID 91753441
[(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate
CID 10672001
Dihydrokolavenol acetate
CID 14137621
[(1aS,3aR,4S,7aS,7bS)-1,1,3a,7-tetramethyl-2,3,4,5,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalen-4-yl] acetate
CID 21577259
(1R)-1,3,4,5,6,7-Hexahydro-1alpha-methyl-7-(1-methylethylidene)-4abeta(2H)-naphthalenemethanol acetate
CID 21587065
[(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate
CID 45102526

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate?
The IUPAC name of [(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate (CID 138665667) is [(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate.
What is the SMILES notation for [(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate?
The canonical SMILES for [(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate is CC(=O)OC1C(C)(C)CCC[C@@]12CC=C(C)C[C@@H]2C.
What is the InChIKey of [(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate?
The InChIKey is OOEDQCLPDCXMMC-YRFPZCSCSA-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-/m0/s1.
What are the key properties of [(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate?
[(5S,6S)-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 [(5S,6S)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate is sourced from PubChem (CID 138665667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).