methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate

C15H26O5 — CID 89163467

IUPACmethyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate
SMILESCOC(=O)C1CC(C(O)C(C)(C)C)OC1C1OC1(C)C
InChIInChI=1S/C15H26O5/c1-14(2,3)11(16)9-7-8(13(17)18-6)10(19-9)12-15(4,5)20-12/h8-12,16H,7H2,1-6H3
InChIKeyBVKSYYZMIXPTHJ-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.52
Rot. Bonds3

About methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate

methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate (PubChem CID 89163467) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate
PubChem CID89163467
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namemethyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate
SMILESCOC(=O)C1CC(C(O)C(C)(C)C)OC1C1OC1(C)C
InChIInChI=1S/C15H26O5/c1-14(2,3)11(16)9-7-8(13(17)18-6)10(19-9)12-15(4,5)20-12/h8-12,16H,7H2,1-6H3
InChIKeyBVKSYYZMIXPTHJ-UHFFFAOYSA-N
XLogP1.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate?
The IUPAC name of methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate (CID 89163467) is methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate.
What is the SMILES notation for methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate?
The canonical SMILES for methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate is COC(=O)C1CC(C(O)C(C)(C)C)OC1C1OC1(C)C.
What is the InChIKey of methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate?
The InChIKey is BVKSYYZMIXPTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-14(2,3)11(16)9-7-8(13(17)18-6)10(19-9)12-15(4,5)20-12/h8-12,16H,7H2,1-6H3.
What are the key properties of methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate?
methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylate is sourced from PubChem (CID 89163467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).