(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one

C14H22O2 — CID 134917614

IUPAC(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)[C@@H]1C(C)(C)CC[C@@H]2O[C@@]21C
InChIInChI=1S/C14H22O2/c1-5-6-7-10(15)12-13(2,3)9-8-11-14(12,4)16-11/h6-7,11-12H,5,8-9H2,1-4H3/b7-6+/t11-,12+,14-/m0/s1
InChIKeyCFFUHJZHEMLREO-VJXHZXTESA-N
MW222.33 g/mol
LogP3.12
Rot. Bonds3

About (E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one

(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one (PubChem CID 134917614) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one
PubChem CID134917614
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)[C@@H]1C(C)(C)CC[C@@H]2O[C@@]21C
InChIInChI=1S/C14H22O2/c1-5-6-7-10(15)12-13(2,3)9-8-11-14(12,4)16-11/h6-7,11-12H,5,8-9H2,1-4H3/b7-6+/t11-,12+,14-/m0/s1
InChIKeyCFFUHJZHEMLREO-VJXHZXTESA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one with MolForge

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Related Compounds

4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-3-buten-2-one
CID 11041982
Annuionone B
CID 24776721
(-)-Annuionone B
CID 101417753
1,5-Dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one
CID 162944691
5,6,6-Trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro [2.5]octan-4-one
CID 536546
4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-one
CID 57031612
Trans-2,6,6-trimethyl-1-crotonoyl-1,2-epoxycyclohexane
CID 5365829
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10954780
(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10965729
(3E)-4-[(1R,2R,6S)-1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl]-3-buten-2-one
CID 11031057
(E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 11171812
Bicyclo[3.2.2]non-3-en-2-one, 6,7-epoxy-
CID 533436

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one?
The IUPAC name of (E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one (CID 134917614) is (E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one is CC/C=C/C(=O)[C@@H]1C(C)(C)CC[C@@H]2O[C@@]21C.
What is the InChIKey of (E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one?
The InChIKey is CFFUHJZHEMLREO-VJXHZXTESA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-7-10(15)12-13(2,3)9-8-11-14(12,4)16-11/h6-7,11-12H,5,8-9H2,1-4H3/b7-6+/t11-,12+,14-/m0/s1.
What are the key properties of (E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one?
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one is sourced from PubChem (CID 134917614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).