[(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate

C22H36O5 — CID 162867885

IUPAC[(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H](C)CC(=O)C[C@@](C)(O)C=C[C@@]2(C(C)C)CC[C@]1(C)O2
InChIInChI=1S/C22H36O5/c1-15(2)22-11-9-20(5,25)14-18(24)13-16(3)7-8-19(26-17(4)23)21(6,27-22)10-12-22/h9,11,15-16,19,25H,7-8,10,12-14H2,1-6H3/t16-,19+,20-,21-,22-/m0/s1
InChIKeyIUFPYOKJDZVLEN-ODQRPKBASA-N
MW380.53 g/mol
LogP3.97
Rot. Bonds2

About [(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate

[(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate (PubChem CID 162867885) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate
PubChem CID162867885
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H](C)CC(=O)C[C@@](C)(O)C=C[C@@]2(C(C)C)CC[C@]1(C)O2
InChIInChI=1S/C22H36O5/c1-15(2)22-11-9-20(5,25)14-18(24)13-16(3)7-8-19(26-17(4)23)21(6,27-22)10-12-22/h9,11,15-16,19,25H,7-8,10,12-14H2,1-6H3/t16-,19+,20-,21-,22-/m0/s1
InChIKeyIUFPYOKJDZVLEN-ODQRPKBASA-N
XLogP3.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate?
The IUPAC name of [(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate (CID 162867885) is [(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate is CC(=O)O[C@@H]1CC[C@H](C)CC(=O)C[C@@](C)(O)C=C[C@@]2(C(C)C)CC[C@]1(C)O2.
What is the InChIKey of [(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate?
The InChIKey is IUFPYOKJDZVLEN-ODQRPKBASA-N. The full InChI is InChI=1S/C22H36O5/c1-15(2)22-11-9-20(5,25)14-18(24)13-16(3)7-8-19(26-17(4)23)21(6,27-22)10-12-22/h9,11,15-16,19,25H,7-8,10,12-14H2,1-6H3/t16-,19+,20-,21-,22-/m0/s1.
What are the key properties of [(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate?
[(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate has a molecular weight of 380.53 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,9R,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] acetate is sourced from PubChem (CID 162867885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).