(2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one

C12H22O4 — CID 14739200

IUPAC(2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one
SMILESCC[C@H](O)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C12H22O4/c1-6-8(13)9-7(2)15-11(12(3,4)5)16-10(9)14/h7-9,11,13H,6H2,1-5H3/t7-,8+,9+,11-/m1/s1
InChIKeyUKTBYMMQHISTJJ-UYAYMFIHSA-N
MW230.30 g/mol
LogP1.71
Rot. Bonds2

About (2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one

(2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one (PubChem CID 14739200) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one
PubChem CID14739200
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one
SMILESCC[C@H](O)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C12H22O4/c1-6-8(13)9-7(2)15-11(12(3,4)5)16-10(9)14/h7-9,11,13H,6H2,1-5H3/t7-,8+,9+,11-/m1/s1
InChIKeyUKTBYMMQHISTJJ-UYAYMFIHSA-N
XLogP1.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one with MolForge

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Related Compounds

(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one
CID 14739252
(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 101063880
ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate
CID 101086394
(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10765914
(2R,5R)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one
CID 91701869
(2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one
CID 134983316
(2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one
CID 54146770
2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride
CID 177478301
(2S,5S)-2-tert-butyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxolan-4-one
CID 123213650
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
(2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid
CID 25178871
(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362390

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one (CID 14739200) is (2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one is CC[C@H](O)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of (2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one?
The InChIKey is UKTBYMMQHISTJJ-UYAYMFIHSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-8(13)9-7(2)15-11(12(3,4)5)16-10(9)14/h7-9,11,13H,6H2,1-5H3/t7-,8+,9+,11-/m1/s1.
What are the key properties of (2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one has a molecular weight of 230.30 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 14739200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).