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

C11H16O2 — CID 25208327

IUPAC(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)=CC[C@]12O[C@H]1CCCC2=O
InChIInChI=1S/C11H16O2/c1-8(2)6-7-11-9(12)4-3-5-10(11)13-11/h6,10H,3-5,7H2,1-2H3/t10-,11+/m0/s1
InChIKeyUHIJITDIXGRZLE-WDEREUQCSA-N
MW180.25 g/mol
LogP2.23
Rot. Bonds2

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

(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 25208327) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID25208327
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)=CC[C@]12O[C@H]1CCCC2=O
InChIInChI=1S/C11H16O2/c1-8(2)6-7-11-9(12)4-3-5-10(11)13-11/h6,10H,3-5,7H2,1-2H3/t10-,11+/m0/s1
InChIKeyUHIJITDIXGRZLE-WDEREUQCSA-N
XLogP2.23
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.23
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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Related Compounds

7-Oxabicyclo4.1.0heptan-2-one, 6-methyl-3-(1-methylethylidene)-
CID 61942
Rotundifolone
CID 442497
(1R,4S,6R)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 10704868
(1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one
CID 163030686
(1S)-6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one
CID 13424081
6-But-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 14265412
1-But-3-enyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134881568
6-Methyl-3-(6-methylhept-5-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 21721580
(1R,6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301340
(3r,4r,6s)-3,4-Epoxybisabola-7(14),10-dien-2-one
CID 177824915
(3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 59088437
3-(1-Methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 72512816

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one (CID 25208327) is (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one is CC(C)=CC[C@]12O[C@H]1CCCC2=O.
What is the InChIKey of (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is UHIJITDIXGRZLE-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)6-7-11-9(12)4-3-5-10(11)13-11/h6,10H,3-5,7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.23, 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]heptan-2-one is sourced from PubChem (CID 25208327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).