[(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate

C22H32O5 — CID 24970512

IUPAC[(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C/C/C=C(\C)CC[C@@H]2OC(C)=O
InChIInChI=1S/C22H32O5/c1-14-7-6-8-15(2)19(24)13-18-11-12-22(5,27-21(25)16(18)3)20(10-9-14)26-17(4)23/h7-8,18-20,24H,3,6,9-13H2,1-2,4-5H3/b14-7+,15-8+/t18-,19+,20+,22-/m1/s1
InChIKeyFYHZAJMWZNMCLN-UJLFTFMHSA-N
MW376.49 g/mol
LogP4.01
Rot. Bonds1

About [(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate

[(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate (PubChem CID 24970512) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate
PubChem CID24970512
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C/C/C=C(\C)CC[C@@H]2OC(C)=O
InChIInChI=1S/C22H32O5/c1-14-7-6-8-15(2)19(24)13-18-11-12-22(5,27-21(25)16(18)3)20(10-9-14)26-17(4)23/h7-8,18-20,24H,3,6,9-13H2,1-2,4-5H3/b14-7+,15-8+/t18-,19+,20+,22-/m1/s1
InChIKeyFYHZAJMWZNMCLN-UJLFTFMHSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-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,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate?
The IUPAC name of [(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate (CID 24970512) is [(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate.
What is the SMILES notation for [(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate?
The canonical SMILES for [(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate is C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C/C/C=C(\C)CC[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate?
The InChIKey is FYHZAJMWZNMCLN-UJLFTFMHSA-N. The full InChI is InChI=1S/C22H32O5/c1-14-7-6-8-15(2)19(24)13-18-11-12-22(5,27-21(25)16(18)3)20(10-9-14)26-17(4)23/h7-8,18-20,24H,3,6,9-13H2,1-2,4-5H3/b14-7+,15-8+/t18-,19+,20+,22-/m1/s1.
What are the key properties of [(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate?
[(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4E,7E,11S,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate is sourced from PubChem (CID 24970512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).