(4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one

C13H15BrO4 — CID 91987953

IUPAC(4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)OCC(=O)[C@H]([C@@H](O)c2ccc(Br)cc2)O1
InChIInChI=1S/C13H15BrO4/c1-13(2)17-7-10(15)12(18-13)11(16)8-3-5-9(14)6-4-8/h3-6,11-12,16H,7H2,1-2H3/t11-,12+/m0/s1
InChIKeyUTCCHURNVDTJCK-NWDGAFQWSA-N
MW315.16 g/mol
LogP2.20
Rot. Bonds2

About (4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one

(4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 91987953) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is (4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID91987953
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name(4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)OCC(=O)[C@H]([C@@H](O)c2ccc(Br)cc2)O1
InChIInChI=1S/C13H15BrO4/c1-13(2)17-7-10(15)12(18-13)11(16)8-3-5-9(14)6-4-8/h3-6,11-12,16H,7H2,1-2H3/t11-,12+/m0/s1
InChIKeyUTCCHURNVDTJCK-NWDGAFQWSA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one
CID 138973067
trans-(2R,3S)-2-[(S)-(4-bromophenyl)-hydroxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one;trans-(2S,3R)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one
CID 139115428
ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate
CID 15305833
2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione
CID 122377237
(2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one
CID 71483121
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
CID 139211744
CID 139211744
ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
CID 102320364
4-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxan-5-one
CID 15193626
(4-bromophenyl)-(1-methylpiperidin-4-yl)methanol
CID 58042206
3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
CID 11482230
(1S)-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]ethanol
CID 70485072

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one (CID 91987953) is (4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one is CC1(C)OCC(=O)[C@H]([C@@H](O)c2ccc(Br)cc2)O1.
What is the InChIKey of (4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is UTCCHURNVDTJCK-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-13(2)17-7-10(15)12(18-13)11(16)8-3-5-9(14)6-4-8/h3-6,11-12,16H,7H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one?
(4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 315.16 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 91987953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).