(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C11H14O2 — CID 102282181

IUPAC(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CC[C@]12O[C@H]1CC=CC2=O
InChIInChI=1S/C11H14O2/c1-8(2)6-7-11-9(12)4-3-5-10(11)13-11/h3-4,6,10H,5,7H2,1-2H3/t10-,11+/m0/s1
InChIKeySSZHQSZCYUIKIL-WDEREUQCSA-N
MW178.23 g/mol
LogP2.01
Rot. Bonds2

About (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 102282181) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID102282181
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CC[C@]12O[C@H]1CC=CC2=O
InChIInChI=1S/C11H14O2/c1-8(2)6-7-11-9(12)4-3-5-10(11)13-11/h3-4,6,10H,5,7H2,1-2H3/t10-,11+/m0/s1
InChIKeySSZHQSZCYUIKIL-WDEREUQCSA-N
XLogP2.01
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 102282181) is (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)=CC[C@]12O[C@H]1CC=CC2=O.
What is the InChIKey of (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is SSZHQSZCYUIKIL-WDEREUQCSA-N. The full InChI is InChI=1S/C11H14O2/c1-8(2)6-7-11-9(12)4-3-5-10(11)13-11/h3-4,6,10H,5,7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 102282181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).