3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate

C22H36O5 — CID 145222908

IUPAC3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate
SMILESC=CCC1(C(=O)OC(CC)(CC)C2CC3CCC2C3)COOC(CO)C1C
InChIInChI=1S/C22H36O5/c1-5-10-21(14-25-27-19(13-23)15(21)4)20(24)26-22(6-2,7-3)18-12-16-8-9-17(18)11-16/h5,15-19,23H,1,6-14H2,2-4H3
InChIKeyAQUJQFUYYKTCMM-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.05
Rot. Bonds8

About 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate

3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate (PubChem CID 145222908) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate
PubChem CID145222908
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate
SMILESC=CCC1(C(=O)OC(CC)(CC)C2CC3CCC2C3)COOC(CO)C1C
InChIInChI=1S/C22H36O5/c1-5-10-21(14-25-27-19(13-23)15(21)4)20(24)26-22(6-2,7-3)18-12-16-8-9-17(18)11-16/h5,15-19,23H,1,6-14H2,2-4H3
InChIKeyAQUJQFUYYKTCMM-UHFFFAOYSA-N
XLogP4.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate (CID 145222908) is 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate is C=CCC1(C(=O)OC(CC)(CC)C2CC3CCC2C3)COOC(CO)C1C.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate?
The InChIKey is AQUJQFUYYKTCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-5-10-21(14-25-27-19(13-23)15(21)4)20(24)26-22(6-2,7-3)18-12-16-8-9-17(18)11-16/h5,15-19,23H,1,6-14H2,2-4H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate?
3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 6-(hydroxymethyl)-5-methyl-4-prop-2-enyldioxane-4-carboxylate is sourced from PubChem (CID 145222908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).