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

C24H29BrO3S — CID 10528617

IUPAC(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESC[C@H]1O[C@@H](C(C)(C)C)OC(=O)[C@@H]1[C@@H](CCc1ccccc1)Sc1ccccc1Br
InChIInChI=1S/C24H29BrO3S/c1-16-21(22(26)28-23(27-16)24(2,3)4)20(15-14-17-10-6-5-7-11-17)29-19-13-9-8-12-18(19)25/h5-13,16,20-21,23H,14-15H2,1-4H3/t16-,20-,21+,23-/m1/s1
InChIKeyMKTBEYBLOUKSBM-BMWHPICZSA-N
MW477.46 g/mol
LogP6.49
Rot. Bonds6

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

(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 10528617) has the molecular formula C24H29BrO3S and a molecular weight of 477.46 g/mol. Its IUPAC name is (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID10528617
Molecular FormulaC24H29BrO3S
Molecular Weight477.46 g/mol
Exact Mass476.10
IUPAC Name(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESC[C@H]1O[C@@H](C(C)(C)C)OC(=O)[C@@H]1[C@@H](CCc1ccccc1)Sc1ccccc1Br
InChIInChI=1S/C24H29BrO3S/c1-16-21(22(26)28-23(27-16)24(2,3)4)20(15-14-17-10-6-5-7-11-17)29-19-13-9-8-12-18(19)25/h5-13,16,20-21,23H,14-15H2,1-4H3/t16-,20-,21+,23-/m1/s1
InChIKeyMKTBEYBLOUKSBM-BMWHPICZSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 56.49
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
5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102573436
(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-[(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
(2R,5R,6R)-5-[(R)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 102250241
(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 102250242

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 10528617) is (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-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-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is C[C@H]1O[C@@H](C(C)(C)C)OC(=O)[C@@H]1[C@@H](CCc1ccccc1)Sc1ccccc1Br.
What is the InChIKey of (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is MKTBEYBLOUKSBM-BMWHPICZSA-N. The full InChI is InChI=1S/C24H29BrO3S/c1-16-21(22(26)28-23(27-16)24(2,3)4)20(15-14-17-10-6-5-7-11-17)29-19-13-9-8-12-18(19)25/h5-13,16,20-21,23H,14-15H2,1-4H3/t16-,20-,21+,23-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 477.46 g/mol, XLogP of 6.49, 6 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-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 10528617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).