[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H28O2 — CID 10967785

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H28O2/c1-11(2)15-7-4-12(3)8-17(15)20-18(19)16-10-13-5-6-14(16)9-13/h5-6,11-17H,4,7-10H2,1-3H3/t12-,13-,14+,15+,16-,17-/m1/s1
InChIKeyNUXWNOJUDXSANL-KOWPAETKSA-N
MW276.42 g/mol
LogP4.20
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10967785) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10967785
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H28O2/c1-11(2)15-7-4-12(3)8-17(15)20-18(19)16-10-13-5-6-14(16)9-13/h5-6,11-17H,4,7-10H2,1-3H3/t12-,13-,14+,15+,16-,17-/m1/s1
InChIKeyNUXWNOJUDXSANL-KOWPAETKSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10967785) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NUXWNOJUDXSANL-KOWPAETKSA-N. The full InChI is InChI=1S/C18H28O2/c1-11(2)15-7-4-12(3)8-17(15)20-18(19)16-10-13-5-6-14(16)9-13/h5-6,11-17H,4,7-10H2,1-3H3/t12-,13-,14+,15+,16-,17-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 276.42 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10967785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).