(1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C13H18O2 — CID 10798327

IUPAC(1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C(C)CC[C@]12CC(=O)C[C@H](C=C1C)O2
InChIInChI=1S/C13H18O2/c1-9(2)4-5-13-8-11(14)7-12(15-13)6-10(13)3/h6,12H,1,4-5,7-8H2,2-3H3/t12-,13-/m0/s1
InChIKeyQBOZESMEJKBGKO-STQMWFEESA-N
MW206.28 g/mol
LogP2.79
Rot. Bonds3

About (1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10798327) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10798327
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C(C)CC[C@]12CC(=O)C[C@H](C=C1C)O2
InChIInChI=1S/C13H18O2/c1-9(2)4-5-13-8-11(14)7-12(15-13)6-10(13)3/h6,12H,1,4-5,7-8H2,2-3H3/t12-,13-/m0/s1
InChIKeyQBOZESMEJKBGKO-STQMWFEESA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10798327) is (1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=C(C)CC[C@]12CC(=O)C[C@H](C=C1C)O2.
What is the InChIKey of (1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is QBOZESMEJKBGKO-STQMWFEESA-N. The full InChI is InChI=1S/C13H18O2/c1-9(2)4-5-13-8-11(14)7-12(15-13)6-10(13)3/h6,12H,1,4-5,7-8H2,2-3H3/t12-,13-/m0/s1.
What are the key properties of (1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10798327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).