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

C22H25BrO3S — CID 10765914

IUPAC(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-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/C22H25BrO3S/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/h5-14,18-19,21H,1-4H3/t14-,18+,19-,21-/m1/s1
InChIKeyOVRGQJSNBUKBOE-HCKZWYBISA-N
MW449.41 g/mol
LogP6.23
Rot. Bonds4

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

(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 10765914) has the molecular formula C22H25BrO3S and a molecular weight of 449.41 g/mol. Its IUPAC name is (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID10765914
Molecular FormulaC22H25BrO3S
Molecular Weight449.41 g/mol
Exact Mass448.07
IUPAC Name(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-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/C22H25BrO3S/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/h5-14,18-19,21H,1-4H3/t14-,18+,19-,21-/m1/s1
InChIKeyOVRGQJSNBUKBOE-HCKZWYBISA-N
XLogP6.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one
CID 14739252
(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 101063880
(2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one
CID 14739200
ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate
CID 101086394
(3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one
CID 94732848
tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 11441970
2-(2-bromophenyl)sulfanyl-1-phenylpropan-1-amine
CID 64612670
2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride
CID 177478301
4-(2-bromophenyl)sulfanyl-2-methylbutan-2-ol
CID 79176960
(2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one
CID 101350296
2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
CID 119200304
1-(2-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-2-amine
CID 55016619

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 10765914) is (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-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-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is OVRGQJSNBUKBOE-HCKZWYBISA-N. The full InChI is InChI=1S/C22H25BrO3S/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/h5-14,18-19,21H,1-4H3/t14-,18+,19-,21-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 449.41 g/mol, XLogP of 6.23, 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-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 10765914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).