[(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate

C24H36O5 — CID 163023165

IUPAC[(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C[C@]1(C)O[C@H]1CC/C(C)=C/[C@H]2OC(C)=O
InChIInChI=1S/C24H36O5/c1-14(2)18-10-11-23(6)21(28-17(5)26)12-15(3)8-9-20-24(7,29-20)13-19(22(18)23)27-16(4)25/h12,18-22H,1,8-11,13H2,2-7H3/b15-12+/t18-,19-,20-,21+,22+,23+,24-/m0/s1
InChIKeyORLUWURAOAYJDC-UZXPBFLQSA-N
MW404.55 g/mol
LogP4.75
Rot. Bonds3

About [(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate

[(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate (PubChem CID 163023165) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate
PubChem CID163023165
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C[C@]1(C)O[C@H]1CC/C(C)=C/[C@H]2OC(C)=O
InChIInChI=1S/C24H36O5/c1-14(2)18-10-11-23(6)21(28-17(5)26)12-15(3)8-9-20-24(7,29-20)13-19(22(18)23)27-16(4)25/h12,18-22H,1,8-11,13H2,2-7H3/b15-12+/t18-,19-,20-,21+,22+,23+,24-/m0/s1
InChIKeyORLUWURAOAYJDC-UZXPBFLQSA-N
XLogP4.75
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate?
The IUPAC name of [(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate (CID 163023165) is [(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate?
The canonical SMILES for [(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate is C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C[C@]1(C)O[C@H]1CC/C(C)=C/[C@H]2OC(C)=O.
What is the InChIKey of [(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate?
The InChIKey is ORLUWURAOAYJDC-UZXPBFLQSA-N. The full InChI is InChI=1S/C24H36O5/c1-14(2)18-10-11-23(6)21(28-17(5)26)12-15(3)8-9-20-24(7,29-20)13-19(22(18)23)27-16(4)25/h12,18-22H,1,8-11,13H2,2-7H3/b15-12+/t18-,19-,20-,21+,22+,23+,24-/m0/s1.
What are the key properties of [(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate?
[(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate has a molecular weight of 404.55 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate is sourced from PubChem (CID 163023165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).