[(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate

C17H26O2 — CID 91750194

IUPAC[(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate
SMILESC=C1[C@@H](OC(C)=O)C[C@H]2C3[C@H]1[C@@]2(C)CCCC3(C)C
InChIInChI=1S/C17H26O2/c1-10-13(19-11(2)18)9-12-15-14(10)17(12,5)8-6-7-16(15,3)4/h12-15H,1,6-9H2,2-5H3/t12-,13-,14-,15?,17-/m0/s1
InChIKeyRCEFXIVQCAIFDV-SUDYOERFSA-N
MW262.39 g/mol
LogP3.96
Rot. Bonds1

About [(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate

[(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate (PubChem CID 91750194) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate.

Molecular Properties

Compound Name[(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate
PubChem CID91750194
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate
SMILESC=C1[C@@H](OC(C)=O)C[C@H]2C3[C@H]1[C@@]2(C)CCCC3(C)C
InChIInChI=1S/C17H26O2/c1-10-13(19-11(2)18)9-12-15-14(10)17(12,5)8-6-7-16(15,3)4/h12-15H,1,6-9H2,2-5H3/t12-,13-,14-,15?,17-/m0/s1
InChIKeyRCEFXIVQCAIFDV-SUDYOERFSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate with MolForge

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Related Compounds

(10R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-ol
CID 91748036
[(2R,4R,4aS,8aS)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 101268810
methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162952810
[(Z)-5-(3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 23757246
[(1R,4R,9R,10S,11R,12R,13S,15R,16R)-11,12,16-trihydroxy-5,5,9-trimethyl-14-methylidene-2-oxo-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 25209066
[(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
CID 162945618
[(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate
CID 90670703
[(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 135707704
[(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
(3,3,7-trimethyl-9-methylidene-10-oxo-4-tricyclo[5.4.0.02,8]undecanyl) acetate
CID 4555705
[(1S,3S,4R,9R,10S,13S)-5,5,9-trimethyl-14-methylidene-11,15-dioxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10247836
[(2R,4R,9R,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 10667133

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate?
The IUPAC name of [(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate (CID 91750194) is [(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate.
What is the SMILES notation for [(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate?
The canonical SMILES for [(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate is C=C1[C@@H](OC(C)=O)C[C@H]2C3[C@H]1[C@@]2(C)CCCC3(C)C.
What is the InChIKey of [(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate?
The InChIKey is RCEFXIVQCAIFDV-SUDYOERFSA-N. The full InChI is InChI=1S/C17H26O2/c1-10-13(19-11(2)18)9-12-15-14(10)17(12,5)8-6-7-16(15,3)4/h12-15H,1,6-9H2,2-5H3/t12-,13-,14-,15?,17-/m0/s1.
What are the key properties of [(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate?
[(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate has a molecular weight of 262.39 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate is sourced from PubChem (CID 91750194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).