[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C21H30O5 — CID 139055447

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1[C@H]2C(=O)OC(C)(C)[C@]23C=C[C@H]1O3
InChIInChI=1S/C21H30O5/c1-11(2)13-7-6-12(3)10-15(13)24-18(22)16-14-8-9-21(25-14)17(16)19(23)26-20(21,4)5/h8-9,11-17H,6-7,10H2,1-5H3/t12-,13+,14-,15-,16+,17+,21+/m1/s1
InChIKeyAMHLRYLMZFMNGH-KZJVYPLVSA-N
MW362.47 g/mol
LogP3.27
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 139055447) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID139055447
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1[C@H]2C(=O)OC(C)(C)[C@]23C=C[C@H]1O3
InChIInChI=1S/C21H30O5/c1-11(2)13-7-6-12(3)10-15(13)24-18(22)16-14-8-9-21(25-14)17(16)19(23)26-20(21,4)5/h8-9,11-17H,6-7,10H2,1-5H3/t12-,13+,14-,15-,16+,17+,21+/m1/s1
InChIKeyAMHLRYLMZFMNGH-KZJVYPLVSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-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] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 139055447) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1[C@H]2C(=O)OC(C)(C)[C@]23C=C[C@H]1O3.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is AMHLRYLMZFMNGH-KZJVYPLVSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(2)13-7-6-12(3)10-15(13)24-18(22)16-14-8-9-21(25-14)17(16)19(23)26-20(21,4)5/h8-9,11-17H,6-7,10H2,1-5H3/t12-,13+,14-,15-,16+,17+,21+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.27, 3 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] (1S,5R,6R,7R)-2,2-dimethyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 139055447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).