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

C19H27BrO3S — CID 10693180

IUPAC(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESCC(C)[C@@H](Sc1ccccc1Br)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C19H27BrO3S/c1-11(2)16(24-14-10-8-7-9-13(14)20)15-12(3)22-18(19(4,5)6)23-17(15)21/h7-12,15-16,18H,1-6H3/t12-,15+,16-,18-/m1/s1
InChIKeyALVKWCZHFYSGPF-BUIXCFAXSA-N
MW415.39 g/mol
LogP5.52
Rot. Bonds4

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

(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 10693180) has the molecular formula C19H27BrO3S and a molecular weight of 415.39 g/mol. Its IUPAC name is (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID10693180
Molecular FormulaC19H27BrO3S
Molecular Weight415.39 g/mol
Exact Mass414.09
IUPAC Name(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESCC(C)[C@@H](Sc1ccccc1Br)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C19H27BrO3S/c1-11(2)16(24-14-10-8-7-9-13(14)20)15-12(3)22-18(19(4,5)6)23-17(15)21/h7-12,15-16,18H,1-6H3/t12-,15+,16-,18-/m1/s1
InChIKeyALVKWCZHFYSGPF-BUIXCFAXSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 55.52
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
2-Ethylpentyl 3-(2-chlorobromanuidylphenyl)sulfanylpropanoate
CID 59581127
(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
(2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10691603
(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
Ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 66143513
Ethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate
CID 66143710

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 10693180) is (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is CC(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-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is ALVKWCZHFYSGPF-BUIXCFAXSA-N. The full InChI is InChI=1S/C19H27BrO3S/c1-11(2)16(24-14-10-8-7-9-13(14)20)15-12(3)22-18(19(4,5)6)23-17(15)21/h7-12,15-16,18H,1-6H3/t12-,15+,16-,18-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 415.39 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 10693180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).