methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate

C15H26O4 — CID 59751054

IUPACmethyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate
SMILESCOC(=O)C(C[C@@H]1C[C@H](O)C(C)(C)C(C)O1)=C(C)C
InChIInChI=1S/C15H26O4/c1-9(2)12(14(17)18-6)7-11-8-13(16)15(4,5)10(3)19-11/h10-11,13,16H,7-8H2,1-6H3/t10?,11-,13+/m1/s1
InChIKeyCIHGFOWUFDNZJQ-ZNVNOEFISA-N
MW270.37 g/mol
LogP2.45
Rot. Bonds3

About methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate

methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate (PubChem CID 59751054) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate
PubChem CID59751054
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namemethyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate
SMILESCOC(=O)C(C[C@@H]1C[C@H](O)C(C)(C)C(C)O1)=C(C)C
InChIInChI=1S/C15H26O4/c1-9(2)12(14(17)18-6)7-11-8-13(16)15(4,5)10(3)19-11/h10-11,13,16H,7-8H2,1-6H3/t10?,11-,13+/m1/s1
InChIKeyCIHGFOWUFDNZJQ-ZNVNOEFISA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate (CID 59751054) is methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate is COC(=O)C(C[C@@H]1C[C@H](O)C(C)(C)C(C)O1)=C(C)C.
What is the InChIKey of methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate?
The InChIKey is CIHGFOWUFDNZJQ-ZNVNOEFISA-N. The full InChI is InChI=1S/C15H26O4/c1-9(2)12(14(17)18-6)7-11-8-13(16)15(4,5)10(3)19-11/h10-11,13,16H,7-8H2,1-6H3/t10?,11-,13+/m1/s1.
What are the key properties of methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate?
methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate has a molecular weight of 270.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate is sourced from PubChem (CID 59751054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).