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

C11H20O4 — CID 13296203

IUPAC(2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one
SMILESCC[C@H](O)[C@@]1(C)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C11H20O4/c1-6-7(12)11(5)8(13)14-9(15-11)10(2,3)4/h7,9,12H,6H2,1-5H3/t7-,9+,11+/m0/s1
InChIKeyJAYSJBAVFWJPFY-JVUFJMBOSA-N
MW216.28 g/mol
LogP1.46
Rot. Bonds2

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

(2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one (PubChem CID 13296203) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one
PubChem CID13296203
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one
SMILESCC[C@H](O)[C@@]1(C)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C11H20O4/c1-6-7(12)11(5)8(13)14-9(15-11)10(2,3)4/h7,9,12H,6H2,1-5H3/t7-,9+,11+/m0/s1
InChIKeyJAYSJBAVFWJPFY-JVUFJMBOSA-N
XLogP1.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-t-Butyl-5-hydroxymethyl-5-methyl-[1,3]dioxolan-4-one
CID 554337
(2S,3R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylpropanoate
CID 52987879
2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
CID 582907
(3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11460073
(4S,5S)-2,2,5-trimethyl-4-propan-2-yl-1,3-dioxolane-4-carboxylic acid
CID 57413489
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
tert-butyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate
CID 134930572
tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate
CID 134934884
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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one (CID 13296203) is (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one is CC[C@H](O)[C@@]1(C)O[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one?
The InChIKey is JAYSJBAVFWJPFY-JVUFJMBOSA-N. The full InChI is InChI=1S/C11H20O4/c1-6-7(12)11(5)8(13)14-9(15-11)10(2,3)4/h7,9,12H,6H2,1-5H3/t7-,9+,11+/m0/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one?
(2S,5R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one has a molecular weight of 216.28 g/mol, XLogP of 1.46, 2 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-hydroxypropyl]-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 13296203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).