oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C14H22O4 — CID 122645200

IUPACoxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(C)C2CC1C(CO)C2C(=O)OCC1CO1
InChIInChI=1S/C14H22O4/c1-7-8(2)11-3-10(7)12(4-15)13(11)14(16)18-6-9-5-17-9/h7-13,15H,3-6H2,1-2H3
InChIKeyXHSKKLXCTXAIKO-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.08
Rot. Bonds4

About oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 122645200) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID122645200
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameoxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(C)C2CC1C(CO)C2C(=O)OCC1CO1
InChIInChI=1S/C14H22O4/c1-7-8(2)11-3-10(7)12(4-15)13(11)14(16)18-6-9-5-17-9/h7-13,15H,3-6H2,1-2H3
InChIKeyXHSKKLXCTXAIKO-UHFFFAOYSA-N
XLogP1.08
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 122645200) is oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C(C)C2CC1C(CO)C2C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XHSKKLXCTXAIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-8(2)11-3-10(7)12(4-15)13(11)14(16)18-6-9-5-17-9/h7-13,15H,3-6H2,1-2H3.
What are the key properties of oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-(hydroxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 122645200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).