butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate

C19H26BrNO5Si — CID 101463713

IUPACbutyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCCCCOC(=O)[C@@H]1O[C@@H](c2cccc([N+](=O)[O-])c2)CC(Br)=C1[Si](C)(C)C
InChIInChI=1S/C19H26BrNO5Si/c1-5-6-10-25-19(22)17-18(27(2,3)4)15(20)12-16(26-17)13-8-7-9-14(11-13)21(23)24/h7-9,11,16-17H,5-6,10,12H2,1-4H3/t16-,17-/m1/s1
InChIKeySDCQRVGDPFBXGY-IAGOWNOFSA-N
MW456.41 g/mol
LogP5.29
Rot. Bonds7

About butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate

butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 101463713) has the molecular formula C19H26BrNO5Si and a molecular weight of 456.41 g/mol. Its IUPAC name is butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namebutyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID101463713
Molecular FormulaC19H26BrNO5Si
Molecular Weight456.41 g/mol
Exact Mass455.08
IUPAC Namebutyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCCCCOC(=O)[C@@H]1O[C@@H](c2cccc([N+](=O)[O-])c2)CC(Br)=C1[Si](C)(C)C
InChIInChI=1S/C19H26BrNO5Si/c1-5-6-10-25-19(22)17-18(27(2,3)4)15(20)12-16(26-17)13-8-7-9-14(11-13)21(23)24/h7-9,11,16-17H,5-6,10,12H2,1-4H3/t16-,17-/m1/s1
InChIKeySDCQRVGDPFBXGY-IAGOWNOFSA-N
XLogP5.29
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 7085754
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butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 70548519
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 102523354
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CID 139069924
methyl 5-[(2-butoxy-2-oxoethyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 57303926
methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13363701
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
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CID 18854358
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Frequently Asked Questions

What is the IUPAC name of butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate (CID 101463713) is butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate is CCCCOC(=O)[C@@H]1O[C@@H](c2cccc([N+](=O)[O-])c2)CC(Br)=C1[Si](C)(C)C.
What is the InChIKey of butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is SDCQRVGDPFBXGY-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H26BrNO5Si/c1-5-6-10-25-19(22)17-18(27(2,3)4)15(20)12-16(26-17)13-8-7-9-14(11-13)21(23)24/h7-9,11,16-17H,5-6,10,12H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate?
butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate has a molecular weight of 456.41 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,6S)-4-bromo-2-(3-nitrophenyl)-5-trimethylsilyl-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 101463713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).