[(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate

C22H34O3 — CID 177389669

IUPAC[(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
SMILESCC(=O)OCC1=C/CC/C(C)=C\CC[C@@]2(C)CC[C@@](C(C)C)(/C=C/1)O2
InChIInChI=1S/C22H34O3/c1-17(2)22-13-11-20(16-24-19(4)23)10-6-8-18(3)9-7-12-21(5,25-22)14-15-22/h9-11,13,17H,6-8,12,14-16H2,1-5H3/b13-11+,18-9-,20-10+/t21-,22+/m0/s1
InChIKeyVJOLPTVYFWUITI-MHCIPXEISA-N
MW346.51 g/mol
LogP5.52
Rot. Bonds3

About [(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate

[(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate (PubChem CID 177389669) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
PubChem CID177389669
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
SMILESCC(=O)OCC1=C/CC/C(C)=C\CC[C@@]2(C)CC[C@@](C(C)C)(/C=C/1)O2
InChIInChI=1S/C22H34O3/c1-17(2)22-13-11-20(16-24-19(4)23)10-6-8-18(3)9-7-12-21(5,25-22)14-15-22/h9-11,13,17H,6-8,12,14-16H2,1-5H3/b13-11+,18-9-,20-10+/t21-,22+/m0/s1
InChIKeyVJOLPTVYFWUITI-MHCIPXEISA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methoprene
CID 5366546
S-Methoprene
CID 1711973
Methyl (2z,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 10804766
Lobophynin A
CID 10688953
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, methyl ester, (E,E)-
CID 5366558
propan-2-yl (2E,4E)-11-hydroxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522078
n-Propyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
CID 5366628
[3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate
CID 10341068
Methyl (2e,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 44448216
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, ethyl ester, (E,E)-
CID 13376403
ethyl (2E,4E)-11-ethoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21515756
ethyl (2E,4E)-11-hydroxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522029

Frequently Asked Questions

What is the IUPAC name of [(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate?
The IUPAC name of [(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate (CID 177389669) is [(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate.
What is the SMILES notation for [(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate?
The canonical SMILES for [(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate is CC(=O)OCC1=C/CC/C(C)=C\CC[C@@]2(C)CC[C@@](C(C)C)(/C=C/1)O2.
What is the InChIKey of [(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate?
The InChIKey is VJOLPTVYFWUITI-MHCIPXEISA-N. The full InChI is InChI=1S/C22H34O3/c1-17(2)22-13-11-20(16-24-19(4)23)10-6-8-18(3)9-7-12-21(5,25-22)14-15-22/h9-11,13,17H,6-8,12,14-16H2,1-5H3/b13-11+,18-9-,20-10+/t21-,22+/m0/s1.
What are the key properties of [(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate?
[(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate has a molecular weight of 346.51 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate is sourced from PubChem (CID 177389669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).