[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate

C14H24O4 — CID 134164468

IUPAC[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC[C@H]1O[C@@H](COC(=O)C(C)(C)C)[C@H](O)[C@H]1C
InChIInChI=1S/C14H24O4/c1-6-7-10-9(2)12(15)11(18-10)8-17-13(16)14(3,4)5/h6,9-12,15H,1,7-8H2,2-5H3/t9-,10+,11-,12+/m0/s1
InChIKeyXVVILLNQWJRUBH-WHOHXGKFSA-N
MW256.34 g/mol
LogP1.92
Rot. Bonds4

About [(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134164468) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID134164468
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC[C@H]1O[C@@H](COC(=O)C(C)(C)C)[C@H](O)[C@H]1C
InChIInChI=1S/C14H24O4/c1-6-7-10-9(2)12(15)11(18-10)8-17-13(16)14(3,4)5/h6,9-12,15H,1,7-8H2,2-5H3/t9-,10+,11-,12+/m0/s1
InChIKeyXVVILLNQWJRUBH-WHOHXGKFSA-N
XLogP1.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate 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 [(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 134164468) is [(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate is C=CC[C@H]1O[C@@H](COC(=O)C(C)(C)C)[C@H](O)[C@H]1C.
What is the InChIKey of [(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is XVVILLNQWJRUBH-WHOHXGKFSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-7-10-9(2)12(15)11(18-10)8-17-13(16)14(3,4)5/h6,9-12,15H,1,7-8H2,2-5H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 256.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134164468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).