2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate

C22H34O3 — CID 10521540

IUPAC2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate
SMILESCC(=O)OCC(C)/C1=C/C=C(\C)CC/C=C(\C)CC[C@H]2O[C@]2(C)CC1
InChIInChI=1S/C22H34O3/c1-16-7-6-8-17(2)10-12-21-22(5,25-21)14-13-20(11-9-16)18(3)15-24-19(4)23/h8-9,11,18,21H,6-7,10,12-15H2,1-5H3/b16-9+,17-8+,20-11+/t18?,21-,22-/m1/s1
InChIKeyNPPINIIXKXSEEJ-YIHZAZBXSA-N
MW346.51 g/mol
LogP5.52
Rot. Bonds3

About 2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate

2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate (PubChem CID 10521540) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate.

Molecular Properties

Compound Name2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate
PubChem CID10521540
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate
SMILESCC(=O)OCC(C)/C1=C/C=C(\C)CC/C=C(\C)CC[C@H]2O[C@]2(C)CC1
InChIInChI=1S/C22H34O3/c1-16-7-6-8-17(2)10-12-21-22(5,25-21)14-13-20(11-9-16)18(3)15-24-19(4)23/h8-9,11,18,21H,6-7,10,12-15H2,1-5H3/b16-9+,17-8+,20-11+/t18?,21-,22-/m1/s1
InChIKeyNPPINIIXKXSEEJ-YIHZAZBXSA-N
XLogP5.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate?
The IUPAC name of 2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate (CID 10521540) is 2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate.
What is the SMILES notation for 2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate?
The canonical SMILES for 2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate is CC(=O)OCC(C)/C1=C/C=C(\C)CC/C=C(\C)CC[C@H]2O[C@]2(C)CC1.
What is the InChIKey of 2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate?
The InChIKey is NPPINIIXKXSEEJ-YIHZAZBXSA-N. The full InChI is InChI=1S/C22H34O3/c1-16-7-6-8-17(2)10-12-21-22(5,25-21)14-13-20(11-9-16)18(3)15-24-19(4)23/h8-9,11,18,21H,6-7,10,12-15H2,1-5H3/b16-9+,17-8+,20-11+/t18?,21-,22-/m1/s1.
What are the key properties of 2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate?
2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate has a molecular weight of 346.51 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate is sourced from PubChem (CID 10521540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).