[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C17H26O3 — CID 124734497

IUPAC[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)[C@@H]1C[C@H]3CC[C@H]1O3)C2
InChIInChI=1S/C17H26O3/c1-16(2)10-6-7-17(16,3)14(8-10)20-15(18)12-9-11-4-5-13(12)19-11/h10-14H,4-9H2,1-3H3/t10-,11+,12+,13+,14+,17-/m0/s1
InChIKeyMJTLELAWWQRNNF-UJNKEFAKSA-N
MW278.39 g/mol
LogP3.31
Rot. Bonds2

About [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124734497) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID124734497
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)[C@@H]1C[C@H]3CC[C@H]1O3)C2
InChIInChI=1S/C17H26O3/c1-16(2)10-6-7-17(16,3)14(8-10)20-15(18)12-9-11-4-5-13(12)19-11/h10-14H,4-9H2,1-3H3/t10-,11+,12+,13+,14+,17-/m0/s1
InChIKeyMJTLELAWWQRNNF-UJNKEFAKSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 124734497) is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)[C@@H]1C[C@H]3CC[C@H]1O3)C2.
What is the InChIKey of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MJTLELAWWQRNNF-UJNKEFAKSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2)10-6-7-17(16,3)14(8-10)20-15(18)12-9-11-4-5-13(12)19-11/h10-14H,4-9H2,1-3H3/t10-,11+,12+,13+,14+,17-/m0/s1.
What are the key properties of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124734497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).