[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate

C19H30O6 — CID 164685492

IUPAC[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@@H]1OC(COC(=O)C(C)(C)C)=CC(=O)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C19H30O6/c1-11(2)14-15(25-17(22)19(6,7)8)13(20)9-12(24-14)10-23-16(21)18(3,4)5/h9,11,14-15H,10H2,1-8H3/t14-,15-/m0/s1
InChIKeyHXTYYOCXWSPYJH-GJZGRUSLSA-N
MW354.44 g/mol
LogP3.04
Rot. Bonds4

About [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 164685492) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID164685492
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@@H]1OC(COC(=O)C(C)(C)C)=CC(=O)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C19H30O6/c1-11(2)14-15(25-17(22)19(6,7)8)13(20)9-12(24-14)10-23-16(21)18(3,4)5/h9,11,14-15H,10H2,1-8H3/t14-,15-/m0/s1
InChIKeyHXTYYOCXWSPYJH-GJZGRUSLSA-N
XLogP3.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

Butopyronoxyl
CID 10760
[(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 11983864
6-Acetyl-3-ethoxycarbonyl-2-oxabicyclo[3.1.0]hex-3-ene
CID 14243124
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
[(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)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 164685490
2,6-Dimethyl-5-ethoxy-3-methoxy-(6R)-((2R)-2-methylbutyryloxy)-2,4-cyclohexadien-1-one
CID 101320243
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane
CID 18997487
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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (CID 164685492) is [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate is CC(C)[C@@H]1OC(COC(=O)C(C)(C)C)=CC(=O)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HXTYYOCXWSPYJH-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H30O6/c1-11(2)14-15(25-17(22)19(6,7)8)13(20)9-12(24-14)10-23-16(21)18(3,4)5/h9,11,14-15H,10H2,1-8H3/t14-,15-/m0/s1.
What are the key properties of [(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 354.44 g/mol, XLogP of 3.04, 4 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-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164685492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).