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

C18H25BrO3S — CID 10525074

IUPAC(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESCC[C@@H](Sc1ccccc1Br)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C18H25BrO3S/c1-6-13(23-14-10-8-7-9-12(14)19)15-11(2)21-17(18(3,4)5)22-16(15)20/h7-11,13,15,17H,6H2,1-5H3/t11-,13-,15+,17-/m1/s1
InChIKeyDNDJOYDBGJXQMT-JSHWQEIDSA-N
MW401.37 g/mol
LogP5.27
Rot. Bonds4

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

(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 10525074) has the molecular formula C18H25BrO3S and a molecular weight of 401.37 g/mol. Its IUPAC name is (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID10525074
Molecular FormulaC18H25BrO3S
Molecular Weight401.37 g/mol
Exact Mass400.07
IUPAC Name(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESCC[C@@H](Sc1ccccc1Br)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C18H25BrO3S/c1-6-13(23-14-10-8-7-9-12(14)19)15-11(2)21-17(18(3,4)5)22-16(15)20/h7-11,13,15,17H,6H2,1-5H3/t11-,13-,15+,17-/m1/s1
InChIKeyDNDJOYDBGJXQMT-JSHWQEIDSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.37
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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
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)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 10525074) is (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is CC[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)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is DNDJOYDBGJXQMT-JSHWQEIDSA-N. The full InChI is InChI=1S/C18H25BrO3S/c1-6-13(23-14-10-8-7-9-12(14)19)15-11(2)21-17(18(3,4)5)22-16(15)20/h7-11,13,15,17H,6H2,1-5H3/t11-,13-,15+,17-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 401.37 g/mol, XLogP of 5.27, 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)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 10525074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).