[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C16H23ClO4 — CID 10245145

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)[C@H]1C[C@@H]2C[C@@]1(C)C[C@@]2(C)Cl
InChIInChI=1S/C16H23ClO4/c1-14(2)8-20-13(19)11(14)21-12(18)10-5-9-6-15(10,3)7-16(9,4)17/h9-11H,5-8H2,1-4H3/t9-,10-,11+,15+,16-/m1/s1
InChIKeyYYNNODITIGKKGV-KMNLGZCLSA-N
MW314.81 g/mol
LogP2.91
Rot. Bonds2

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10245145) has the molecular formula C16H23ClO4 and a molecular weight of 314.81 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10245145
Molecular FormulaC16H23ClO4
Molecular Weight314.81 g/mol
Exact Mass314.13
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)[C@H]1C[C@@H]2C[C@@]1(C)C[C@@]2(C)Cl
InChIInChI=1S/C16H23ClO4/c1-14(2)8-20-13(19)11(14)21-12(18)10-5-9-6-15(10,3)7-16(9,4)17/h9-11H,5-8H2,1-4H3/t9-,10-,11+,15+,16-/m1/s1
InChIKeyYYNNODITIGKKGV-KMNLGZCLSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 10245145) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1(C)COC(=O)[C@@H]1OC(=O)[C@H]1C[C@@H]2C[C@@]1(C)C[C@@]2(C)Cl.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YYNNODITIGKKGV-KMNLGZCLSA-N. The full InChI is InChI=1S/C16H23ClO4/c1-14(2)8-20-13(19)11(14)21-12(18)10-5-9-6-15(10,3)7-16(9,4)17/h9-11H,5-8H2,1-4H3/t9-,10-,11+,15+,16-/m1/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 314.81 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10245145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).