(2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one

C13H24O4 — CID 12860606

IUPAC(2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](C)([C@@H](O)C(C)(C)C)O1
InChIInChI=1S/C13H24O4/c1-11(2,3)8(14)13(7)9(15)16-10(17-13)12(4,5)6/h8,10,14H,1-7H3/t8-,10+,13+/m0/s1
InChIKeyXBFPTHNVQIPVIL-IYYTYJHQSA-N
MW244.33 g/mol
LogP2.10
Rot. Bonds1

About (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one

(2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one (PubChem CID 12860606) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one
PubChem CID12860606
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](C)([C@@H](O)C(C)(C)C)O1
InChIInChI=1S/C13H24O4/c1-11(2,3)8(14)13(7)9(15)16-10(17-13)12(4,5)6/h8,10,14H,1-7H3/t8-,10+,13+/m0/s1
InChIKeyXBFPTHNVQIPVIL-IYYTYJHQSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one with MolForge

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Related Compounds

2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
CID 582907
ethyl (2S,3S)-3-hydroxy-4,4-dimethyloxolane-2-carboxylate
CID 11030564
(3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11460073
Erythro-2,3-(isopropylidenedioxy)-2-methylvaleric acid
CID 85393293
(3R,5S,6S)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 101159526
1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-(1-hydroxy-1-methylethyl)-5-methyl-, (2S-trans)-
CID 550757
4-(1,3)Dioxolanone, 2-(1,1-dimethylethyl)-5-(1-hydroxypropyl)-5-methyl-
CID 550767
2-t-Butyl-5-(1-hydroxyethyl)-5-methyl-[1,3]dioxolan-4-one
CID 550949
2,5-Di-t-butyl-3a-(1-hydroxyethyl)-7a-methyldihydro[1,3]dioxolo[4,5-d][1,3]dioxin-7-one
CID 560142
5-(1-Hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
CID 13435143
(4R,5S)-5-ethyl-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 133669601
(4-Hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 22082249

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one (CID 12860606) is (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)[C@@](C)([C@@H](O)C(C)(C)C)O1.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one?
The InChIKey is XBFPTHNVQIPVIL-IYYTYJHQSA-N. The full InChI is InChI=1S/C13H24O4/c1-11(2,3)8(14)13(7)9(15)16-10(17-13)12(4,5)6/h8,10,14H,1-7H3/t8-,10+,13+/m0/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one?
(2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one has a molecular weight of 244.33 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 12860606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).