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

C38H52B2Br2O8 — CID 139115428

IUPACtrans-(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
SMILESCC1(C)OB([C@@H]2CCCC(=O)[C@@H]2[C@@H](O)c2ccc(Br)cc2)OC1(C)C.CC1(C)OB([C@H]2CCCC(=O)[C@H]2[C@H](O)c2ccc(Br)cc2)OC1(C)C
InChIInChI=1S/2C19H26BBrO4/c2*1-18(2)19(3,4)25-20(24-18)14-6-5-7-15(22)16(14)17(23)12-8-10-13(21)11-9-12/h2*8-11,14,16-17,23H,5-7H2,1-4H3/t2*14-,16-,17+/m10/s1
InChIKeyBPKGONJPGVZQIQ-JVBVZVSKSA-N
MW818.26 g/mol
LogP8.63
Rot. Bonds6

About 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

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 (PubChem CID 139115428) has the molecular formula C38H52B2Br2O8 and a molecular weight of 818.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID139115428
Molecular FormulaC38H52B2Br2O8
Molecular Weight818.26 g/mol
Exact Mass816.22
IUPAC Nametrans-(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
SMILESCC1(C)OB([C@@H]2CCCC(=O)[C@@H]2[C@@H](O)c2ccc(Br)cc2)OC1(C)C.CC1(C)OB([C@H]2CCCC(=O)[C@H]2[C@H](O)c2ccc(Br)cc2)OC1(C)C
InChIInChI=1S/2C19H26BBrO4/c2*1-18(2)19(3,4)25-20(24-18)14-6-5-7-15(22)16(14)17(23)12-8-10-13(21)11-9-12/h2*8-11,14,16-17,23H,5-7H2,1-4H3/t2*14-,16-,17+/m10/s1
InChIKeyBPKGONJPGVZQIQ-JVBVZVSKSA-N
XLogP8.63
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.26
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB([C@@H]2CCCC(=O)[C@@H]2[C@@H](O)c2ccc(Br)cc2)OC1(C)C.CC1(C)OB([C@H]2CCCC(=O)[C@H]2[C@H](O)c2ccc(Br)cc2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is BPKGONJPGVZQIQ-JVBVZVSKSA-N. The full InChI is InChI=1S/2C19H26BBrO4/c2*1-18(2)19(3,4)25-20(24-18)14-6-5-7-15(22)16(14)17(23)12-8-10-13(21)11-9-12/h2*8-11,14,16-17,23H,5-7H2,1-4H3/t2*14-,16-,17+/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 818.26 g/mol, XLogP of 8.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139115428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).