[(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate

C22H36O3 — CID 122179338

IUPAC[(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)C)C/C=C(\C)CC[C@@H]2O[C@@]2(C)CC/C=C(\C)CC1
InChIInChI=1S/C22H36O3/c1-16(2)22(24-19(5)23)14-11-17(3)8-7-13-21(6)20(25-21)10-9-18(4)12-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+/t20-,21-,22+/m0/s1
InChIKeyKGAPWUKEVCIPOW-MDSZWTHSSA-N
MW348.53 g/mol
LogP5.74
Rot. Bonds2

About [(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate

[(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate (PubChem CID 122179338) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate.

Molecular Properties

Compound Name[(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate
PubChem CID122179338
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)C)C/C=C(\C)CC[C@@H]2O[C@@]2(C)CC/C=C(\C)CC1
InChIInChI=1S/C22H36O3/c1-16(2)22(24-19(5)23)14-11-17(3)8-7-13-21(6)20(25-21)10-9-18(4)12-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+/t20-,21-,22+/m0/s1
InChIKeyKGAPWUKEVCIPOW-MDSZWTHSSA-N
XLogP5.74
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate?
The IUPAC name of [(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate (CID 122179338) is [(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate.
What is the SMILES notation for [(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate?
The canonical SMILES for [(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate is CC(=O)O[C@@]1(C(C)C)C/C=C(\C)CC[C@@H]2O[C@@]2(C)CC/C=C(\C)CC1.
What is the InChIKey of [(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate?
The InChIKey is KGAPWUKEVCIPOW-MDSZWTHSSA-N. The full InChI is InChI=1S/C22H36O3/c1-16(2)22(24-19(5)23)14-11-17(3)8-7-13-21(6)20(25-21)10-9-18(4)12-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+/t20-,21-,22+/m0/s1.
What are the key properties of [(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate?
[(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate is sourced from PubChem (CID 122179338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).