(2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene

C22H36O2 — CID 102151779

IUPAC(2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene
SMILESCCCC[C@@]12OC(C)(C)O[C@H]1C1=CCCC[C@@]1(C)C/C=C\C2(C)C
InChIInChI=1S/C22H36O2/c1-7-8-16-22-18(23-20(4,5)24-22)17-12-9-10-14-21(17,6)15-11-13-19(22,2)3/h11-13,18H,7-10,14-16H2,1-6H3/b13-11-/t18-,21-,22+/m0/s1
InChIKeyQFNIJTIEOOYXDV-CETBGQRBSA-N
MW332.53 g/mol
LogP6.17
Rot. Bonds3

About (2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene

(2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene (PubChem CID 102151779) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene.

Molecular Properties

Compound Name(2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene
PubChem CID102151779
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene
SMILESCCCC[C@@]12OC(C)(C)O[C@H]1C1=CCCC[C@@]1(C)C/C=C\C2(C)C
InChIInChI=1S/C22H36O2/c1-7-8-16-22-18(23-20(4,5)24-22)17-12-9-10-14-21(17,6)15-11-13-19(22,2)3/h11-13,18H,7-10,14-16H2,1-6H3/b13-11-/t18-,21-,22+/m0/s1
InChIKeyQFNIJTIEOOYXDV-CETBGQRBSA-N
XLogP6.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene with MolForge

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Related Compounds

(2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one
CID 162401116
3,3-dibutylcyclohexene
CID 174543750
(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 146847241
1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene
CID 173156406
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-pentyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 10688694
(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 10572117
3-ethyl-3-(5-hexylcyclopenten-1-yl)cyclohexene
CID 173300064
3-[(4R,5S)-5-hexyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]-5-hydroxy-5-propan-2-ylfuran-2-one
CID 10871536
2,5-dibutyl-5-methylcyclohexa-1,3-diene
CID 90832569
(3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione
CID 138570930
2-butyl-3-chloro-2-methyloxirane
CID 141187882
6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 135065825

Frequently Asked Questions

What is the IUPAC name of (2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene?
The IUPAC name of (2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene (CID 102151779) is (2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene.
What is the SMILES notation for (2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene?
The canonical SMILES for (2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene is CCCC[C@@]12OC(C)(C)O[C@H]1C1=CCCC[C@@]1(C)C/C=C\C2(C)C.
What is the InChIKey of (2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene?
The InChIKey is QFNIJTIEOOYXDV-CETBGQRBSA-N. The full InChI is InChI=1S/C22H36O2/c1-7-8-16-22-18(23-20(4,5)24-22)17-12-9-10-14-21(17,6)15-11-13-19(22,2)3/h11-13,18H,7-10,14-16H2,1-6H3/b13-11-/t18-,21-,22+/m0/s1.
What are the key properties of (2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene?
(2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene has a molecular weight of 332.53 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8Z,11S)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-diene is sourced from PubChem (CID 102151779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).