[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate

C15H22O4 — CID 95173389

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate
SMILESCC1(C)[C@H]2CC=C(COC(=O)[C@@H]3COCCO3)[C@@H]1C2
InChIInChI=1S/C15H22O4/c1-15(2)11-4-3-10(12(15)7-11)8-19-14(16)13-9-17-5-6-18-13/h3,11-13H,4-9H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyCGIOWZXRGOMJAT-AVGNSLFASA-N
MW266.34 g/mol
LogP1.94
Rot. Bonds3

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate (PubChem CID 95173389) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate
PubChem CID95173389
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate
SMILESCC1(C)[C@H]2CC=C(COC(=O)[C@@H]3COCCO3)[C@@H]1C2
InChIInChI=1S/C15H22O4/c1-15(2)11-4-3-10(12(15)7-11)8-19-14(16)13-9-17-5-6-18-13/h3,11-13H,4-9H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyCGIOWZXRGOMJAT-AVGNSLFASA-N
XLogP1.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate (CID 95173389) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate is CC1(C)[C@H]2CC=C(COC(=O)[C@@H]3COCCO3)[C@@H]1C2.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate?
The InChIKey is CGIOWZXRGOMJAT-AVGNSLFASA-N. The full InChI is InChI=1S/C15H22O4/c1-15(2)11-4-3-10(12(15)7-11)8-19-14(16)13-9-17-5-6-18-13/h3,11-13H,4-9H2,1-2H3/t11-,12-,13-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 95173389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).