(1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one

C18H26O2 — CID 11403094

IUPAC(1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=CCC[C@]12O[C@@]1(C)C(=O)C[C@@H](C(=C)C)[C@]2(C)CC=C
InChIInChI=1S/C18H26O2/c1-7-9-11-18-16(5,10-8-2)14(13(3)4)12-15(19)17(18,6)20-18/h7-8,14H,1-3,9-12H2,4-6H3/t14-,16-,17-,18+/m0/s1
InChIKeySFXSJFLEVNFEGI-LEUOFYLZSA-N
MW274.40 g/mol
LogP4.23
Rot. Bonds6

About (1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one

(1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 11403094) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID11403094
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=CCC[C@]12O[C@@]1(C)C(=O)C[C@@H](C(=C)C)[C@]2(C)CC=C
InChIInChI=1S/C18H26O2/c1-7-9-11-18-16(5,10-8-2)14(13(3)4)12-15(19)17(18,6)20-18/h7-8,14H,1-3,9-12H2,4-6H3/t14-,16-,17-,18+/m0/s1
InChIKeySFXSJFLEVNFEGI-LEUOFYLZSA-N
XLogP4.23
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.23
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'}

Analyze (1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R,5S,6R)-6-but-3-enyl-1-methyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 101337614
(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
CID 53309863
(3aR,5R,7aS)-3,7a-dimethyl-5-prop-1-en-2-yl-3-prop-2-enyl-3a,4,5,6-tetrahydro-2H-1-benzofuran-7-one
CID 23659553
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85255582
cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 11424115
2-but-3-enyl-2-methyl-1,3-dioxolane
CID 11768681
cis-(2R,3R)-3-[(2R)-1-hydroxyhex-5-en-2-yl]-2-methyl-2-prop-2-enylcyclopentan-1-one
CID 53381704
(3aR,5R,6R,7aS)-6-ethenyl-6-methyl-3-methylidene-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 163100038
cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one
CID 102312000
(4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one
CID 11829682
(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
CID 10489766

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 11403094) is (1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one is C=CCC[C@]12O[C@@]1(C)C(=O)C[C@@H](C(=C)C)[C@]2(C)CC=C.
What is the InChIKey of (1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is SFXSJFLEVNFEGI-LEUOFYLZSA-N. The full InChI is InChI=1S/C18H26O2/c1-7-9-11-18-16(5,10-8-2)14(13(3)4)12-15(19)17(18,6)20-18/h7-8,14H,1-3,9-12H2,4-6H3/t14-,16-,17-,18+/m0/s1.
What are the key properties of (1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 274.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 11403094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).