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

C12H16O2 — CID 10750272

IUPAC(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCC[C@]12CC(=O)C[C@H](C=C1C)O2
InChIInChI=1S/C12H16O2/c1-3-4-5-12-8-10(13)7-11(14-12)6-9(12)2/h3,6,11H,1,4-5,7-8H2,2H3/t11-,12-/m0/s1
InChIKeyOROGYPATZJWNSM-RYUDHWBXSA-N
MW192.26 g/mol
LogP2.40
Rot. Bonds3

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

(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10750272) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10750272
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCC[C@]12CC(=O)C[C@H](C=C1C)O2
InChIInChI=1S/C12H16O2/c1-3-4-5-12-8-10(13)7-11(14-12)6-9(12)2/h3,6,11H,1,4-5,7-8H2,2H3/t11-,12-/m0/s1
InChIKeyOROGYPATZJWNSM-RYUDHWBXSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.40
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)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10750272) is (1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=CCC[C@]12CC(=O)C[C@H](C=C1C)O2.
What is the InChIKey of (1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is OROGYPATZJWNSM-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-4-5-12-8-10(13)7-11(14-12)6-9(12)2/h3,6,11H,1,4-5,7-8H2,2H3/t11-,12-/m0/s1.
What are the key properties of (1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 192.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10750272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).