(1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one

C15H22O3 — CID 162993985

IUPAC(1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one
SMILESC/C1=C\C(=O)OC[C@@]2(C)O[C@@H]2CC/C(C)=C/CC1
InChIInChI=1S/C15H22O3/c1-11-5-4-6-12(2)9-14(16)17-10-15(3)13(18-15)8-7-11/h5,9,13H,4,6-8,10H2,1-3H3/b11-5+,12-9+/t13-,15-/m1/s1
InChIKeyVGUQENRWYHPLGV-VZIZWGTBSA-N
MW250.34 g/mol
LogP3.15
Rot. Bonds

About (1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one

(1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one (PubChem CID 162993985) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one.

Molecular Properties

Compound Name(1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one
PubChem CID162993985
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one
SMILESC/C1=C\C(=O)OC[C@@]2(C)O[C@@H]2CC/C(C)=C/CC1
InChIInChI=1S/C15H22O3/c1-11-5-4-6-12(2)9-14(16)17-10-15(3)13(18-15)8-7-11/h5,9,13H,4,6-8,10H2,1-3H3/b11-5+,12-9+/t13-,15-/m1/s1
InChIKeyVGUQENRWYHPLGV-VZIZWGTBSA-N
XLogP3.15
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.15
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 (1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one?
The IUPAC name of (1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one (CID 162993985) is (1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one.
What is the SMILES notation for (1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one?
The canonical SMILES for (1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one is C/C1=C\C(=O)OC[C@@]2(C)O[C@@H]2CC/C(C)=C/CC1.
What is the InChIKey of (1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one?
The InChIKey is VGUQENRWYHPLGV-VZIZWGTBSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-5-4-6-12(2)9-14(16)17-10-15(3)13(18-15)8-7-11/h5,9,13H,4,6-8,10H2,1-3H3/b11-5+,12-9+/t13-,15-/m1/s1.
What are the key properties of (1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one?
(1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one has a molecular weight of 250.34 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one is sourced from PubChem (CID 162993985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).