[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate

C22H32O6 — CID 171119680

IUPAC[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC[C@H](OC(C)=O)C1(C)CC[C@@H]2O1
InChIInChI=1S/C22H32O6/c1-13-15-6-9-21(4,28-19(13)24)17-8-11-20(3,26-17)16(25-14(2)23)7-10-22(5)18(12-15)27-22/h15-18H,1,6-12H2,2-5H3/t15-,16+,17+,18+,20?,21-,22+/m1/s1
InChIKeySBHQTFJDBYTNNZ-AUAZBKIPSA-N
MW392.49 g/mol
LogP3.47
Rot. Bonds1

About [(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate

[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate (PubChem CID 171119680) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate
PubChem CID171119680
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC[C@H](OC(C)=O)C1(C)CC[C@@H]2O1
InChIInChI=1S/C22H32O6/c1-13-15-6-9-21(4,28-19(13)24)17-8-11-20(3,26-17)16(25-14(2)23)7-10-22(5)18(12-15)27-22/h15-18H,1,6-12H2,2-5H3/t15-,16+,17+,18+,20?,21-,22+/m1/s1
InChIKeySBHQTFJDBYTNNZ-AUAZBKIPSA-N
XLogP3.47
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-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 [(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate?
The IUPAC name of [(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate (CID 171119680) is [(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate.
What is the SMILES notation for [(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate?
The canonical SMILES for [(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate is C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC[C@H](OC(C)=O)C1(C)CC[C@@H]2O1.
What is the InChIKey of [(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate?
The InChIKey is SBHQTFJDBYTNNZ-AUAZBKIPSA-N. The full InChI is InChI=1S/C22H32O6/c1-13-15-6-9-21(4,28-19(13)24)17-8-11-20(3,26-17)16(25-14(2)23)7-10-22(5)18(12-15)27-22/h15-18H,1,6-12H2,2-5H3/t15-,16+,17+,18+,20?,21-,22+/m1/s1.
What are the key properties of [(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate?
[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate has a molecular weight of 392.49 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate is sourced from PubChem (CID 171119680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).