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

C17H23BrO3S — CID 10691603

IUPAC(2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESC[C@H](Sc1ccccc1Br)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C17H23BrO3S/c1-10-14(15(19)21-16(20-10)17(3,4)5)11(2)22-13-9-7-6-8-12(13)18/h6-11,14,16H,1-5H3/t10-,11+,14+,16-/m1/s1
InChIKeyLEJNMVBMLSLXEA-PSHZPRKYSA-N
MW387.34 g/mol
LogP4.88
Rot. Bonds3

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

(2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 10691603) has the molecular formula C17H23BrO3S and a molecular weight of 387.34 g/mol. Its IUPAC name is (2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID10691603
Molecular FormulaC17H23BrO3S
Molecular Weight387.34 g/mol
Exact Mass386.06
IUPAC Name(2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESC[C@H](Sc1ccccc1Br)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C17H23BrO3S/c1-10-14(15(19)21-16(20-10)17(3,4)5)11(2)22-13-9-7-6-8-12(13)18/h6-11,14,16H,1-5H3/t10-,11+,14+,16-/m1/s1
InChIKeyLEJNMVBMLSLXEA-PSHZPRKYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10525074
(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10524251
(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10528617
(2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10600690
(2S,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one
CID 10610828
(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10693180
(2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10716742
(2R,5R,6R)-5-[(R)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10718572
(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10765914
(2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10811036
(2S,5R,6R)-6-methyl-5-(phenylsulfanylmethyl)-2-propan-2-yl-1,3-dioxan-4-one
CID 10850368
(2R,5S,6S)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one
CID 15483181

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 10691603) is (2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is C[C@H](Sc1ccccc1Br)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of (2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is LEJNMVBMLSLXEA-PSHZPRKYSA-N. The full InChI is InChI=1S/C17H23BrO3S/c1-10-14(15(19)21-16(20-10)17(3,4)5)11(2)22-13-9-7-6-8-12(13)18/h6-11,14,16H,1-5H3/t10-,11+,14+,16-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 387.34 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 10691603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).