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

C22H31BrO3S — CID 102250242

IUPAC(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-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](Sc1ccccc1Br)C1CCCCC1
InChIInChI=1S/C22H31BrO3S/c1-14-18(20(24)26-21(25-14)22(2,3)4)19(15-10-6-5-7-11-15)27-17-13-9-8-12-16(17)23/h8-9,12-15,18-19,21H,5-7,10-11H2,1-4H3/t14-,18+,19+,21-/m1/s1
InChIKeyDRBYPRUTSVPMIJ-XPKQXGJGSA-N
MW455.46 g/mol
LogP6.44
Rot. Bonds4

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

(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 102250242) has the molecular formula C22H31BrO3S and a molecular weight of 455.46 g/mol. Its IUPAC name is (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID102250242
Molecular FormulaC22H31BrO3S
Molecular Weight455.46 g/mol
Exact Mass454.12
IUPAC Name(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-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](Sc1ccccc1Br)C1CCCCC1
InChIInChI=1S/C22H31BrO3S/c1-14-18(20(24)26-21(25-14)22(2,3)4)19(15-10-6-5-7-11-15)27-17-13-9-8-12-16(17)23/h8-9,12-15,18-19,21H,5-7,10-11H2,1-4H3/t14-,18+,19+,21-/m1/s1
InChIKeyDRBYPRUTSVPMIJ-XPKQXGJGSA-N
XLogP6.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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
(2R,5R,6R)-5-[(R)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 102250241

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 102250242) is (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-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](Sc1ccccc1Br)C1CCCCC1.
What is the InChIKey of (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is DRBYPRUTSVPMIJ-XPKQXGJGSA-N. The full InChI is InChI=1S/C22H31BrO3S/c1-14-18(20(24)26-21(25-14)22(2,3)4)19(15-10-6-5-7-11-15)27-17-13-9-8-12-16(17)23/h8-9,12-15,18-19,21H,5-7,10-11H2,1-4H3/t14-,18+,19+,21-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 455.46 g/mol, XLogP of 6.44, 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-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 102250242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).