(2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one

C11H20O4 — CID 12860598

IUPAC(2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](C)(C(C)(C)O)O1
InChIInChI=1S/C11H20O4/c1-9(2,3)8-14-7(12)11(6,15-8)10(4,5)13/h8,13H,1-6H3/t8-,11+/m1/s1
InChIKeyYIBYNFQYSZJTTC-KCJUWKMLSA-N
MW216.28 g/mol
LogP1.46
Rot. Bonds1

About (2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one

(2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one (PubChem CID 12860598) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one
PubChem CID12860598
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](C)(C(C)(C)O)O1
InChIInChI=1S/C11H20O4/c1-9(2,3)8-14-7(12)11(6,15-8)10(4,5)13/h8,13H,1-6H3/t8-,11+/m1/s1
InChIKeyYIBYNFQYSZJTTC-KCJUWKMLSA-N
XLogP1.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,4,5-Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 14530204
Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 67255291
2-t-Butyl-5-hydroxymethyl-5-methyl-[1,3]dioxolan-4-one
CID 554337
2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
CID 582907
(2S,4S)-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 13296187
(4S,5S)-2,2,5-trimethyl-4-propan-2-yl-1,3-dioxolane-4-carboxylic acid
CID 57413489
(s)-Ethyl 2-(hydroxymethyl)-2-(methoxymethoxy)butanoate
CID 129843703
(2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilylethyl]-5-methyl-1,3-dioxolan-4-one
CID 134998093
2-t-Butyl-4-methyl-5-oxo-[1,3]dioxolane-4-carboxylic acid
CID 545703
1,3-Dioxolane-4-carbothioic acid, 2-(1,1-dimethylethyl)-4-(1-hydroxy-1-methylethyl)-, S-(1,1-dimethylethyl) ester, (2R-trans)-
CID 545882
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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one (CID 12860598) is (2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)[C@@](C)(C(C)(C)O)O1.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one?
The InChIKey is YIBYNFQYSZJTTC-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H20O4/c1-9(2,3)8-14-7(12)11(6,15-8)10(4,5)13/h8,13H,1-6H3/t8-,11+/m1/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one?
(2S,5R)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one has a molecular weight of 216.28 g/mol, XLogP of 1.46, 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-(2-hydroxypropan-2-yl)-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 12860598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).