tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate

C14H22O6 — CID 12038447

IUPACtert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C14H22O6/c1-13(2,3)19-11(16)7-9(15)6-10-8-12(17)20-14(4,5)18-10/h8-9,15H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyGELPIYRJQNILRW-VIFPVBQESA-N
MW286.32 g/mol
LogP1.66
Rot. Bonds4

About tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate

tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate (PubChem CID 12038447) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate
PubChem CID12038447
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nametert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C14H22O6/c1-13(2,3)19-11(16)7-9(15)6-10-8-12(17)20-14(4,5)18-10/h8-9,15H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyGELPIYRJQNILRW-VIFPVBQESA-N
XLogP1.66
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate with MolForge

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Related Compounds

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid
CID 24776625
6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 24864800
Dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate
CID 161259131
methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate
CID 10925005
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid
CID 14383738
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)butanoic acid
CID 56642109
(3R)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxy-3-methylbutanoic acid
CID 101901309
(3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxy-3-methylbutanoic acid
CID 101901310
2-[3,5-bis(methoxycarbonyl)-6-methyl-2H-pyran-2-yl]acetic acid
CID 132492655
2-[3,5-bis(methoxycarbonyl)-6-(2-methoxy-2-oxoethyl)-2H-pyran-2-yl]acetic acid
CID 132492657

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate?
The IUPAC name of tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate (CID 12038447) is tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate?
The canonical SMILES for tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate is CC(C)(C)OC(=O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate?
The InChIKey is GELPIYRJQNILRW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H22O6/c1-13(2,3)19-11(16)7-9(15)6-10-8-12(17)20-14(4,5)18-10/h8-9,15H,6-7H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate?
tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate has a molecular weight of 286.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate is sourced from PubChem (CID 12038447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).