[(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate

C22H36O3 — CID 162907877

IUPAC[(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate
SMILESCC(=O)O[C@]1(C)CC/C=C(/C)CC/C=C(/C)CC[C@@H]2C[C@H]1OC2(C)C
InChIInChI=1S/C22H36O3/c1-16-9-7-10-17(2)12-13-19-15-20(25-21(19,4)5)22(6,14-8-11-16)24-18(3)23/h10-11,19-20H,7-9,12-15H2,1-6H3/b16-11-,17-10-/t19-,20-,22-/m1/s1
InChIKeyHRFZOWPZDZLMRV-GAOVBHDFSA-N
MW348.53 g/mol
LogP5.74
Rot. Bonds1

About [(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate

[(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate (PubChem CID 162907877) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate.

Molecular Properties

Compound Name[(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate
PubChem CID162907877
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate
SMILESCC(=O)O[C@]1(C)CC/C=C(/C)CC/C=C(/C)CC[C@@H]2C[C@H]1OC2(C)C
InChIInChI=1S/C22H36O3/c1-16-9-7-10-17(2)12-13-19-15-20(25-21(19,4)5)22(6,14-8-11-16)24-18(3)23/h10-11,19-20H,7-9,12-15H2,1-6H3/b16-11-,17-10-/t19-,20-,22-/m1/s1
InChIKeyHRFZOWPZDZLMRV-GAOVBHDFSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate?
The IUPAC name of [(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate (CID 162907877) is [(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate.
What is the SMILES notation for [(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate?
The canonical SMILES for [(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate is CC(=O)O[C@]1(C)CC/C=C(/C)CC/C=C(/C)CC[C@@H]2C[C@H]1OC2(C)C.
What is the InChIKey of [(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate?
The InChIKey is HRFZOWPZDZLMRV-GAOVBHDFSA-N. The full InChI is InChI=1S/C22H36O3/c1-16-9-7-10-17(2)12-13-19-15-20(25-21(19,4)5)22(6,14-8-11-16)24-18(3)23/h10-11,19-20H,7-9,12-15H2,1-6H3/b16-11-,17-10-/t19-,20-,22-/m1/s1.
What are the key properties of [(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate?
[(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate is sourced from PubChem (CID 162907877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).