[(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate

C21H34O3 — CID 6430771

IUPAC[(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
SMILESCC(=O)O[C@H]1CC/C=C/CC/C(C)=C/C[C@]2(C(C)C)CCC1(C)O2
InChIInChI=1S/C21H34O3/c1-16(2)21-13-12-17(3)10-8-6-7-9-11-19(23-18(4)22)20(5,24-21)14-15-21/h6-7,12,16,19H,8-11,13-15H2,1-5H3/b7-6+,17-12+/t19-,20?,21+/m0/s1
InChIKeyJGYQPJGHMBZUTL-OJJJATKISA-N
MW334.50 g/mol
LogP5.35
Rot. Bonds2

About [(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate

[(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate (PubChem CID 6430771) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is [(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate.

Molecular Properties

Compound Name[(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
PubChem CID6430771
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name[(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
SMILESCC(=O)O[C@H]1CC/C=C/CC/C(C)=C/C[C@]2(C(C)C)CCC1(C)O2
InChIInChI=1S/C21H34O3/c1-16(2)21-13-12-17(3)10-8-6-7-9-11-19(23-18(4)22)20(5,24-21)14-15-21/h6-7,12,16,19H,8-11,13-15H2,1-5H3/b7-6+,17-12+/t19-,20?,21+/m0/s1
InChIKeyJGYQPJGHMBZUTL-OJJJATKISA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate?
The IUPAC name of [(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate (CID 6430771) is [(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate.
What is the SMILES notation for [(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate?
The canonical SMILES for [(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate is CC(=O)O[C@H]1CC/C=C/CC/C(C)=C/C[C@]2(C(C)C)CCC1(C)O2.
What is the InChIKey of [(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate?
The InChIKey is JGYQPJGHMBZUTL-OJJJATKISA-N. The full InChI is InChI=1S/C21H34O3/c1-16(2)21-13-12-17(3)10-8-6-7-9-11-19(23-18(4)22)20(5,24-21)14-15-21/h6-7,12,16,19H,8-11,13-15H2,1-5H3/b7-6+,17-12+/t19-,20?,21+/m0/s1.
What are the key properties of [(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate?
[(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate has a molecular weight of 334.50 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate is sourced from PubChem (CID 6430771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).