(1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C15H20Cl2O2 — CID 11695160

IUPAC(1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCC[C@@]12O[C@@H](C=C1C)C(Cl)(C(C)C)C(=O)[C@H]2Cl
InChIInChI=1S/C15H20Cl2O2/c1-5-6-7-14-10(4)8-11(19-14)15(17,9(2)3)13(18)12(14)16/h5,8-9,11-12H,1,6-7H2,2-4H3/t11-,12+,14+,15?/m0/s1
InChIKeyVDOPAJROVFUJIY-KCGXDXBQSA-N
MW303.23 g/mol
LogP3.86
Rot. Bonds4

About (1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11695160) has the molecular formula C15H20Cl2O2 and a molecular weight of 303.23 g/mol. Its IUPAC name is (1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11695160
Molecular FormulaC15H20Cl2O2
Molecular Weight303.23 g/mol
Exact Mass302.08
IUPAC Name(1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCC[C@@]12O[C@@H](C=C1C)C(Cl)(C(C)C)C(=O)[C@H]2Cl
InChIInChI=1S/C15H20Cl2O2/c1-5-6-7-14-10(4)8-11(19-14)15(17,9(2)3)13(18)12(14)16/h5,8-9,11-12H,1,6-7H2,2-4H3/t11-,12+,14+,15?/m0/s1
InChIKeyVDOPAJROVFUJIY-KCGXDXBQSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,5S)-1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 7057471
(1R,2S,4S,5S)-1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11574178
(1R,2S,5S)-2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21579881
1-But-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73016245
(1R,5S)-2,2,4,4-tetrachloro-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 7057473
(1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11564912
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
(1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11680259
(1R,2S,4S,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130763734
(1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628458
2,4-Dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628573
1,5-Ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628648

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11695160) is (1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=CCC[C@@]12O[C@@H](C=C1C)C(Cl)(C(C)C)C(=O)[C@H]2Cl.
What is the InChIKey of (1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is VDOPAJROVFUJIY-KCGXDXBQSA-N. The full InChI is InChI=1S/C15H20Cl2O2/c1-5-6-7-14-10(4)8-11(19-14)15(17,9(2)3)13(18)12(14)16/h5,8-9,11-12H,1,6-7H2,2-4H3/t11-,12+,14+,15?/m0/s1.
What are the key properties of (1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 303.23 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11695160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).