(1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one

C17H26O2 — CID 42619119

IUPAC(1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one
SMILESCC1=CCOC(=O)[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C
InChIInChI=1S/C17H26O2/c1-12-6-5-7-13(2)10-11-19-16(18)15-14(9-8-12)17(15,3)4/h6,10,14-15H,5,7-9,11H2,1-4H3/b12-6+,13-10?/t14-,15-/m0/s1
InChIKeyPXOPAIZCUZDXFV-WLNWPQHNSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds

About (1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one

(1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one (PubChem CID 42619119) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one.

Molecular Properties

Compound Name(1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one
PubChem CID42619119
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one
SMILESCC1=CCOC(=O)[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C
InChIInChI=1S/C17H26O2/c1-12-6-5-7-13(2)10-11-19-16(18)15-14(9-8-12)17(15,3)4/h6,10,14-15H,5,7-9,11H2,1-4H3/b12-6+,13-10?/t14-,15-/m0/s1
InChIKeyPXOPAIZCUZDXFV-WLNWPQHNSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
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CID 162983817
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
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Frequently Asked Questions

What is the IUPAC name of (1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one?
The IUPAC name of (1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one (CID 42619119) is (1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one.
What is the SMILES notation for (1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one?
The canonical SMILES for (1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one is CC1=CCOC(=O)[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C.
What is the InChIKey of (1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one?
The InChIKey is PXOPAIZCUZDXFV-WLNWPQHNSA-N. The full InChI is InChI=1S/C17H26O2/c1-12-6-5-7-13(2)10-11-19-16(18)15-14(9-8-12)17(15,3)4/h6,10,14-15H,5,7-9,11H2,1-4H3/b12-6+,13-10?/t14-,15-/m0/s1.
What are the key properties of (1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one?
(1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one has a molecular weight of 262.39 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9E,13S)-6,10,14,14-tetramethyl-3-oxabicyclo[11.1.0]tetradeca-5,9-dien-2-one is sourced from PubChem (CID 42619119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).