[(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate

C25H30BrNO6 — CID 90813380

IUPAC[(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](CBr)[C@@H](OCc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C=NOCc1ccccc1
InChIInChI=1S/C25H30BrNO6/c1-18(28)31-21(14-26)23(29-16-19-10-6-4-7-11-19)24-22(32-25(2,3)33-24)15-27-30-17-20-12-8-5-9-13-20/h4-13,15,21-24H,14,16-17H2,1-3H3/t21-,22+,23-,24-/m1/s1
InChIKeyICCURFDWQAWLLL-UEQSERJNSA-N
MW520.42 g/mol
LogP4.62
Rot. Bonds11

About [(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate

[(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate (PubChem CID 90813380) has the molecular formula C25H30BrNO6 and a molecular weight of 520.42 g/mol. Its IUPAC name is [(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate
PubChem CID90813380
Molecular FormulaC25H30BrNO6
Molecular Weight520.42 g/mol
Exact Mass519.13
IUPAC Name[(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](CBr)[C@@H](OCc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C=NOCc1ccccc1
InChIInChI=1S/C25H30BrNO6/c1-18(28)31-21(14-26)23(29-16-19-10-6-4-7-11-19)24-22(32-25(2,3)33-24)15-27-30-17-20-12-8-5-9-13-20/h4-13,15,21-24H,14,16-17H2,1-3H3/t21-,22+,23-,24-/m1/s1
InChIKeyICCURFDWQAWLLL-UEQSERJNSA-N
XLogP4.62
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-[2-[(E)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 9556094
[(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758404
[(2S,3S,6R)-3-acetyloxy-6-[2-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758484
benzyl [(2R,3S,4S)-4-bromo-2-fluoro-1-imino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate
CID 89975546
benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate
CID 118147354
benzyl [(2S,3S,4R)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate
CID 141720204
benzyl [(2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate
CID 173609785
[(2R,3S,6R)-3-acetyloxy-6-[2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636775
(NE)-N-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylidene]hydroxylamine
CID 10912415
1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
CID 134924671
(Z)-3-[2,2-dimethyl-5-(tributylstannyloxymethyl)-1,3-dioxolan-4-yl]-N,2,3-tris(phenylmethoxy)propan-1-imine
CID 135021150
(E)-3-[2,2-dimethyl-5-(tributylstannyloxymethyl)-1,3-dioxolan-4-yl]-N,2,3-tris(phenylmethoxy)propan-1-imine
CID 135041590

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate?
The IUPAC name of [(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate (CID 90813380) is [(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate.
What is the SMILES notation for [(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate?
The canonical SMILES for [(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate is CC(=O)O[C@H](CBr)[C@@H](OCc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C=NOCc1ccccc1.
What is the InChIKey of [(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate?
The InChIKey is ICCURFDWQAWLLL-UEQSERJNSA-N. The full InChI is InChI=1S/C25H30BrNO6/c1-18(28)31-21(14-26)23(29-16-19-10-6-4-7-11-19)24-22(32-25(2,3)33-24)15-27-30-17-20-12-8-5-9-13-20/h4-13,15,21-24H,14,16-17H2,1-3H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of [(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate?
[(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate has a molecular weight of 520.42 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-3-bromo-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxyiminomethyl)-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl] acetate is sourced from PubChem (CID 90813380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).