(4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one

C33H46BrNO6Si — CID 102260365

IUPAC(4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one
SMILESCC1(C)O[C@@H](/C=C/CBr)[C@@H](OCc2ccccc2)[C@@H]([C@]2(CO[Si](C)(C)C(C)(C)C)COC(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C33H46BrNO6Si/c1-31(2,3)42(6,7)39-24-33(23-38-30(36)35(33)21-25-15-10-8-11-16-25)29-28(37-22-26-17-12-9-13-18-26)27(19-14-20-34)40-32(4,5)41-29/h8-19,27-29H,20-24H2,1-7H3/b19-14+/t27-,28+,29-,33+/m0/s1
InChIKeyNHIGEFVXPLRXBH-AHPHAJGUSA-N
MW660.72 g/mol
LogP7.46
Rot. Bonds11

About (4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one

(4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one (PubChem CID 102260365) has the molecular formula C33H46BrNO6Si and a molecular weight of 660.72 g/mol. Its IUPAC name is (4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one
PubChem CID102260365
Molecular FormulaC33H46BrNO6Si
Molecular Weight660.72 g/mol
Exact Mass659.23
IUPAC Name(4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one
SMILESCC1(C)O[C@@H](/C=C/CBr)[C@@H](OCc2ccccc2)[C@@H]([C@]2(CO[Si](C)(C)C(C)(C)C)COC(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C33H46BrNO6Si/c1-31(2,3)42(6,7)39-24-33(23-38-30(36)35(33)21-25-15-10-8-11-16-25)29-28(37-22-26-17-12-9-13-18-26)27(19-14-20-34)40-32(4,5)41-29/h8-19,27-29H,20-24H2,1-7H3/b19-14+/t27-,28+,29-,33+/m0/s1
InChIKeyNHIGEFVXPLRXBH-AHPHAJGUSA-N
XLogP7.46
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(4R,5R,6S)-6-[(E,4S)-4-(benzenesulfonyl)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one
CID 102260366
4-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethylmorpholin-3-one
CID 123748311
[(3aR,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 102183815
(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11269526
(2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde
CID 135021155
tert-butyl-[[10,15,20,25,30,35-hexakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]-dimethylsilane
CID 14376888
(4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 11236060
(4S,5R)-3-benzyl-5-but-1-en-2-yl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-1,3-oxazolidin-2-one
CID 59254797
(4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one
CID 11683842
(3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one
CID 10553776
(5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 25269372
(4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one
CID 53230760

Frequently Asked Questions

What is the IUPAC name of (4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one (CID 102260365) is (4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one is CC1(C)O[C@@H](/C=C/CBr)[C@@H](OCc2ccccc2)[C@@H]([C@]2(CO[Si](C)(C)C(C)(C)C)COC(=O)N2Cc2ccccc2)O1.
What is the InChIKey of (4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one?
The InChIKey is NHIGEFVXPLRXBH-AHPHAJGUSA-N. The full InChI is InChI=1S/C33H46BrNO6Si/c1-31(2,3)42(6,7)39-24-33(23-38-30(36)35(33)21-25-15-10-8-11-16-25)29-28(37-22-26-17-12-9-13-18-26)27(19-14-20-34)40-32(4,5)41-29/h8-19,27-29H,20-24H2,1-7H3/b19-14+/t27-,28+,29-,33+/m0/s1.
What are the key properties of (4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one?
(4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one has a molecular weight of 660.72 g/mol, XLogP of 7.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-benzyl-4-[(4R,5R,6S)-6-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102260365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).