[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C29H44O5 — CID 5468606

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C1/C2C=CC(O2)C1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C29H44O5/c1-16(2)20-9-7-18(5)13-25(20)33-27(30)15-22-23-11-12-24(32-23)28(22)29(31)34-26-14-19(6)8-10-21(26)17(3)4/h11-12,15-21,23-26,28H,7-10,13-14H2,1-6H3/b22-15-/t18-,19-,20+,21+,23?,24?,25-,26-,28?/m1/s1
InChIKeyLFRMIUNYOKFGNU-FQXXHRIDSA-N
MW472.67 g/mol
LogP5.87
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 5468606) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID5468606
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C1/C2C=CC(O2)C1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C29H44O5/c1-16(2)20-9-7-18(5)13-25(20)33-27(30)15-22-23-11-12-24(32-23)28(22)29(31)34-26-14-19(6)8-10-21(26)17(3)4/h11-12,15-21,23-26,28H,7-10,13-14H2,1-6H3/b22-15-/t18-,19-,20+,21+,23?,24?,25-,26-,28?/m1/s1
InChIKeyLFRMIUNYOKFGNU-FQXXHRIDSA-N
XLogP5.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 5468606) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C1/C2C=CC(O2)C1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LFRMIUNYOKFGNU-FQXXHRIDSA-N. The full InChI is InChI=1S/C29H44O5/c1-16(2)20-9-7-18(5)13-25(20)33-27(30)15-22-23-11-12-24(32-23)28(22)29(31)34-26-14-19(6)8-10-21(26)17(3)4/h11-12,15-21,23-26,28H,7-10,13-14H2,1-6H3/b22-15-/t18-,19-,20+,21+,23?,24?,25-,26-,28?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 472.67 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3E)-3-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 5468606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).