(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

C17H24O2 — CID 101337614

IUPAC(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
SMILESC=CCC[C@]12O[C@@]1(C)C(=O)C[C@@H](C(=C)C)[C@@H]2CC=C
InChIInChI=1S/C17H24O2/c1-6-8-10-17-14(9-7-2)13(12(3)4)11-15(18)16(17,5)19-17/h6-7,13-14H,1-3,8-11H2,4-5H3/t13-,14-,16-,17+/m0/s1
InChIKeyFIFMJYHRSDZIGF-NXNVCVFFSA-N
MW260.38 g/mol
LogP3.84
Rot. Bonds6

About (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

(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 (PubChem CID 101337614) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101337614
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(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
SMILESC=CCC[C@]12O[C@@]1(C)C(=O)C[C@@H](C(=C)C)[C@@H]2CC=C
InChIInChI=1S/C17H24O2/c1-6-8-10-17-14(9-7-2)13(12(3)4)11-15(18)16(17,5)19-17/h6-7,13-14H,1-3,8-11H2,4-5H3/t13-,14-,16-,17+/m0/s1
InChIKeyFIFMJYHRSDZIGF-NXNVCVFFSA-N
XLogP3.84
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.84
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,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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one
CID 11829682
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
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
(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
CID 53309863
(4R,5R)-4-acetyl-4-methyl-5-prop-2-enyl-2-trimethylsilylcyclohex-2-en-1-one
CID 135037844
cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one
CID 102312000
4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one
CID 67427940
1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85255582
(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
cis-(1S,2R)-1-prop-1-en-2-yl-2-prop-2-enylcyclopentane
CID 11073596

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC[C@]12O[C@@]1(C)C(=O)C[C@@H](C(=C)C)[C@@H]2CC=C.
What is the InChIKey of (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?
The InChIKey is FIFMJYHRSDZIGF-NXNVCVFFSA-N. The full InChI is InChI=1S/C17H24O2/c1-6-8-10-17-14(9-7-2)13(12(3)4)11-15(18)16(17,5)19-17/h6-7,13-14H,1-3,8-11H2,4-5H3/t13-,14-,16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 260.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101337614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).