[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

C22H34O6 — CID 101419795

IUPAC[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC[C@]1(OC(=O)C(C)(C)C)C(=O)C=C(COC(=O)C(C)(C)C)O[C@H]1C(C)C
InChIInChI=1S/C22H34O6/c1-10-11-22(28-19(25)21(7,8)9)16(23)12-15(27-17(22)14(2)3)13-26-18(24)20(4,5)6/h10,12,14,17H,1,11,13H2,2-9H3/t17-,22-/m0/s1
InChIKeyLJPAKQSXTKTUOH-JTSKRJEESA-N
MW394.51 g/mol
LogP3.99
Rot. Bonds6

About [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101419795) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID101419795
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC[C@]1(OC(=O)C(C)(C)C)C(=O)C=C(COC(=O)C(C)(C)C)O[C@H]1C(C)C
InChIInChI=1S/C22H34O6/c1-10-11-22(28-19(25)21(7,8)9)16(23)12-15(27-17(22)14(2)3)13-26-18(24)20(4,5)6/h10,12,14,17H,1,11,13H2,2-9H3/t17-,22-/m0/s1
InChIKeyLJPAKQSXTKTUOH-JTSKRJEESA-N
XLogP3.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-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

Related Compounds

[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 44376036
[(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 11983864
[(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 101419791
[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 101419793
(5S,9S)-4-methoxy-9-methyl-1-oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 135040962
[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 164685492
Ethyl 3-methyl-4,7-dioxo-3a,7a-dihydro-1-benzofuran-2-carboxylate
CID 140351334
2,6-di(propan-2-yl)-2,3-dihydropyran-4-one;3,6-di(propan-2-yl)-2H-pyran-5-one
CID 158541928
[(2R,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 10255718
[5-[(E,4S)-2,4-dimethyl-3-oxohex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate
CID 10690153
pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
CID 11831475
[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 11983866

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 101419795) is [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is C=CC[C@]1(OC(=O)C(C)(C)C)C(=O)C=C(COC(=O)C(C)(C)C)O[C@H]1C(C)C.
What is the InChIKey of [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is LJPAKQSXTKTUOH-JTSKRJEESA-N. The full InChI is InChI=1S/C22H34O6/c1-10-11-22(28-19(25)21(7,8)9)16(23)12-15(27-17(22)14(2)3)13-26-18(24)20(4,5)6/h10,12,14,17H,1,11,13H2,2-9H3/t17-,22-/m0/s1.
What are the key properties of [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 394.51 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101419795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).