[(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C17H20Cl2O4 — CID 24854153

IUPAC[(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1[C@@H]3CC=C[C@@H]3C1(Cl)Cl)OC2=O
InChIInChI=1S/C17H20Cl2O4/c1-14(2)15(3)7-8-16(14,23-12(15)20)13(21)22-11-9-5-4-6-10(9)17(11,18)19/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10+,11-,15+,16-/m1/s1
InChIKeyMWMZOSGLKOQHMZ-CAWIRYAWSA-N
MW359.25 g/mol
LogP3.40
Rot. Bonds2

About [(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 24854153) has the molecular formula C17H20Cl2O4 and a molecular weight of 359.25 g/mol. Its IUPAC name is [(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID24854153
Molecular FormulaC17H20Cl2O4
Molecular Weight359.25 g/mol
Exact Mass358.07
IUPAC Name[(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1[C@@H]3CC=C[C@@H]3C1(Cl)Cl)OC2=O
InChIInChI=1S/C17H20Cl2O4/c1-14(2)15(3)7-8-16(14,23-12(15)20)13(21)22-11-9-5-4-6-10(9)17(11,18)19/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10+,11-,15+,16-/m1/s1
InChIKeyMWMZOSGLKOQHMZ-CAWIRYAWSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 165430288
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10903709
[(1R,5S,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10860548
[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10876304
[(1S,2R,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 101158049
[(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10947292
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
(3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 2234363
(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 4861582
[(9R,10S)-8,8-dimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 11758601

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 24854153) is [(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1[C@@H]3CC=C[C@@H]3C1(Cl)Cl)OC2=O.
What is the InChIKey of [(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is MWMZOSGLKOQHMZ-CAWIRYAWSA-N. The full InChI is InChI=1S/C17H20Cl2O4/c1-14(2)15(3)7-8-16(14,23-12(15)20)13(21)22-11-9-5-4-6-10(9)17(11,18)19/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10+,11-,15+,16-/m1/s1.
What are the key properties of [(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 359.25 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-7,7-dichloro-6-bicyclo[3.2.0]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 24854153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).