[8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate

C24H38O5 — CID 74051418

IUPAC[8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate
SMILESCC(=O)OC1C=C(C)CCC(C(C)(C)OC(C)=O)CC=C(C)CCC2OC2(C)C1
InChIInChI=1S/C24H38O5/c1-16-8-11-20(23(5,6)28-19(4)26)12-9-17(2)14-21(27-18(3)25)15-24(7)22(29-24)13-10-16/h8,14,20-22H,9-13,15H2,1-7H3
InChIKeyHJGOJYQZBZIJIS-UHFFFAOYSA-N
MW406.56 g/mol
LogP5.28
Rot. Bonds3

About [8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate

[8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate (PubChem CID 74051418) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate.

Molecular Properties

Compound Name[8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate
PubChem CID74051418
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate
SMILESCC(=O)OC1C=C(C)CCC(C(C)(C)OC(C)=O)CC=C(C)CCC2OC2(C)C1
InChIInChI=1S/C24H38O5/c1-16-8-11-20(23(5,6)28-19(4)26)12-9-17(2)14-21(27-18(3)25)15-24(7)22(29-24)13-10-16/h8,14,20-22H,9-13,15H2,1-7H3
InChIKeyHJGOJYQZBZIJIS-UHFFFAOYSA-N
XLogP5.28
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl cyclopropanecarboxylate
CID 134301831
2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-ol
CID 71438233
2-[(4E,10Z)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl]propan-2-ol
CID 177464486
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 91711153
(4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate
CID 163113196
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
CID 91754109
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295
2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate
CID 20838599
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606
[(1S,3S,5S,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate
CID 91381957
[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate
CID 23266101
3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 174813081

Frequently Asked Questions

What is the IUPAC name of [8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate?
The IUPAC name of [8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate (CID 74051418) is [8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate.
What is the SMILES notation for [8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate?
The canonical SMILES for [8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate is CC(=O)OC1C=C(C)CCC(C(C)(C)OC(C)=O)CC=C(C)CCC2OC2(C)C1.
What is the InChIKey of [8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate?
The InChIKey is HJGOJYQZBZIJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-16-8-11-20(23(5,6)28-19(4)26)12-9-17(2)14-21(27-18(3)25)15-24(7)22(29-24)13-10-16/h8,14,20-22H,9-13,15H2,1-7H3.
What are the key properties of [8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate?
[8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate has a molecular weight of 406.56 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate is sourced from PubChem (CID 74051418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).