[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate

C17H26O2 — CID 162623231

IUPAC[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H]3CC[C@@]1(C)[C@]3(C)C=CCC2(C)C
InChIInChI=1S/C17H26O2/c1-11(18)19-14-13-12-7-10-17(14,5)16(12,4)9-6-8-15(13,2)3/h6,9,12-14H,7-8,10H2,1-5H3/t12-,13-,14+,16+,17+/m0/s1
InChIKeyJFSZNJSSQQDEHJ-AZGDMVHKSA-N
MW262.39 g/mol
LogP3.96
Rot. Bonds1

About [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate

[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate (PubChem CID 162623231) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate.

Molecular Properties

Compound Name[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
PubChem CID162623231
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H]3CC[C@@]1(C)[C@]3(C)C=CCC2(C)C
InChIInChI=1S/C17H26O2/c1-11(18)19-14-13-12-7-10-17(14,5)16(12,4)9-6-8-15(13,2)3/h6,9,12-14H,7-8,10H2,1-5H3/t12-,13-,14+,16+,17+/m0/s1
InChIKeyJFSZNJSSQQDEHJ-AZGDMVHKSA-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'}

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Related Compounds

[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
CID 162623230
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 11246288
(3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium
CID 56843023
(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4003336
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
[(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 54139384
(4,4-diaminocyclohexyl) acetate
CID 174708289
(4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate
CID 131855065
[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15815897

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate?
The IUPAC name of [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate (CID 162623231) is [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate.
What is the SMILES notation for [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate?
The canonical SMILES for [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@H]3CC[C@@]1(C)[C@]3(C)C=CCC2(C)C.
What is the InChIKey of [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate?
The InChIKey is JFSZNJSSQQDEHJ-AZGDMVHKSA-N. The full InChI is InChI=1S/C17H26O2/c1-11(18)19-14-13-12-7-10-17(14,5)16(12,4)9-6-8-15(13,2)3/h6,9,12-14H,7-8,10H2,1-5H3/t12-,13-,14+,16+,17+/m0/s1.
What are the key properties of [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate?
[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] 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,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate is sourced from PubChem (CID 162623231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).