[(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate

C17H26O3 — CID 163027670

IUPAC[(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate
SMILESC=C[C@@](C)(/C=C\[C@@]12O[C@]1(C)CCCC2(C)C)OC(C)=O
InChIInChI=1S/C17H26O3/c1-7-15(5,19-13(2)18)11-12-17-14(3,4)9-8-10-16(17,6)20-17/h7,11-12H,1,8-10H2,2-6H3/b12-11-/t15-,16+,17-/m0/s1
InChIKeySKWFLUMWSWSGSJ-VKBZYEAPSA-N
MW278.39 g/mol
LogP3.79
Rot. Bonds4

About [(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate

[(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate (PubChem CID 163027670) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate
PubChem CID163027670
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate
SMILESC=C[C@@](C)(/C=C\[C@@]12O[C@]1(C)CCCC2(C)C)OC(C)=O
InChIInChI=1S/C17H26O3/c1-7-15(5,19-13(2)18)11-12-17-14(3,4)9-8-10-16(17,6)20-17/h7,11-12H,1,8-10H2,2-6H3/b12-11-/t15-,16+,17-/m0/s1
InChIKeySKWFLUMWSWSGSJ-VKBZYEAPSA-N
XLogP3.79
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.79
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 [(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate?
The IUPAC name of [(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate (CID 163027670) is [(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate.
What is the SMILES notation for [(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate?
The canonical SMILES for [(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate is C=C[C@@](C)(/C=C\[C@@]12O[C@]1(C)CCCC2(C)C)OC(C)=O.
What is the InChIKey of [(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate?
The InChIKey is SKWFLUMWSWSGSJ-VKBZYEAPSA-N. The full InChI is InChI=1S/C17H26O3/c1-7-15(5,19-13(2)18)11-12-17-14(3,4)9-8-10-16(17,6)20-17/h7,11-12H,1,8-10H2,2-6H3/b12-11-/t15-,16+,17-/m0/s1.
What are the key properties of [(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate?
[(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3S)-3-methyl-1-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-1,4-dien-3-yl] acetate is sourced from PubChem (CID 163027670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).