(Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one

C20H31NO4Si — CID 10714625

IUPAC(Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one
SMILESC/C(=C/CO[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H31NO4Si/c1-16(12-13-25-26(5,6)20(2,3)4)19(22)14-18(15-21(23)24)17-10-8-7-9-11-17/h7-12,18H,13-15H2,1-6H3/b16-12-/t18-/m0/s1
InChIKeyMPRSDKIMIDIOLB-XOQYZJNISA-N
MW377.56 g/mol
LogP4.97
Rot. Bonds9

About (Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one

(Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one (PubChem CID 10714625) has the molecular formula C20H31NO4Si and a molecular weight of 377.56 g/mol. Its IUPAC name is (Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one.

Molecular Properties

Compound Name(Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one
PubChem CID10714625
Molecular FormulaC20H31NO4Si
Molecular Weight377.56 g/mol
Exact Mass377.20
IUPAC Name(Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one
SMILESC/C(=C/CO[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H31NO4Si/c1-16(12-13-25-26(5,6)20(2,3)4)19(22)14-18(15-21(23)24)17-10-8-7-9-11-17/h7-12,18H,13-15H2,1-6H3/b16-12-/t18-/m0/s1
InChIKeyMPRSDKIMIDIOLB-XOQYZJNISA-N
XLogP4.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one
CID 135000820
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-4-en-3-one
CID 135080098
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
trimethyl-(3-nitro-2-phenylpropyl)silane
CID 15526873
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane
CID 11799820
1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
CID 72747344
(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
CID 146163753
[(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate
CID 46854924
ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate
CID 50906502
(5R)-6-nitro-1,5-diphenylhexan-3-one
CID 132837349

Frequently Asked Questions

What is the IUPAC name of (Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one?
The IUPAC name of (Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one (CID 10714625) is (Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one.
What is the SMILES notation for (Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one?
The canonical SMILES for (Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one is C/C(=C/CO[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one?
The InChIKey is MPRSDKIMIDIOLB-XOQYZJNISA-N. The full InChI is InChI=1S/C20H31NO4Si/c1-16(12-13-25-26(5,6)20(2,3)4)19(22)14-18(15-21(23)24)17-10-8-7-9-11-17/h7-12,18H,13-15H2,1-6H3/b16-12-/t18-/m0/s1.
What are the key properties of (Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one?
(Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one has a molecular weight of 377.56 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one is sourced from PubChem (CID 10714625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).