methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate

C25H29NO9 — CID 10390739

IUPACmethyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate
SMILESCOC(=O)[C@@H](/C=C/[C@H](C)[C@@H](OCc1ccccc1)c1cc(OC)cc([N+](=O)[O-])c1OC)OC(C)=O
InChIInChI=1S/C25H29NO9/c1-16(11-12-22(25(28)33-5)35-17(2)27)23(34-15-18-9-7-6-8-10-18)20-13-19(31-3)14-21(26(29)30)24(20)32-4/h6-14,16,22-23H,15H2,1-5H3/b12-11+/t16-,22+,23+/m0/s1
InChIKeyMTLIIKNMJJWTBZ-MDRWHSKUSA-N
MW487.51 g/mol
LogP4.17
Rot. Bonds12

About methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate

methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate (PubChem CID 10390739) has the molecular formula C25H29NO9 and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate.

Molecular Properties

Compound Namemethyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate
PubChem CID10390739
Molecular FormulaC25H29NO9
Molecular Weight487.51 g/mol
Exact Mass487.18
IUPAC Namemethyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate
SMILESCOC(=O)[C@@H](/C=C/[C@H](C)[C@@H](OCc1ccccc1)c1cc(OC)cc([N+](=O)[O-])c1OC)OC(C)=O
InChIInChI=1S/C25H29NO9/c1-16(11-12-22(25(28)33-5)35-17(2)27)23(34-15-18-9-7-6-8-10-18)20-13-19(31-3)14-21(26(29)30)24(20)32-4/h6-14,16,22-23H,15H2,1-5H3/b12-11+/t16-,22+,23+/m0/s1
InChIKeyMTLIIKNMJJWTBZ-MDRWHSKUSA-N
XLogP4.17
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal
CID 50993243
methyl-[(E,3R,4S)-3-methyl-4-(2-nitrophenyl)-4-phenylmethoxybut-1-enyl]-diphenylsilane
CID 132576556
methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate
CID 10366066
methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
CID 101037708
benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate
CID 10453671
1-(dimethoxymethyl)-2,5-dimethoxy-3-nitrobenzene
CID 11821231
[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 158058432
(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol
CID 11079906
(2R,3R,5S,6R)-6-(2,5-dimethoxy-3-nitrophenyl)-2,6-dimethoxy-5-methylhexane-1,3-diol
CID 11740062
methane;[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 163761543
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine
CID 11483480

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate?
The IUPAC name of methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate (CID 10390739) is methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate.
What is the SMILES notation for methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate?
The canonical SMILES for methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate is COC(=O)[C@@H](/C=C/[C@H](C)[C@@H](OCc1ccccc1)c1cc(OC)cc([N+](=O)[O-])c1OC)OC(C)=O.
What is the InChIKey of methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate?
The InChIKey is MTLIIKNMJJWTBZ-MDRWHSKUSA-N. The full InChI is InChI=1S/C25H29NO9/c1-16(11-12-22(25(28)33-5)35-17(2)27)23(34-15-18-9-7-6-8-10-18)20-13-19(31-3)14-21(26(29)30)24(20)32-4/h6-14,16,22-23H,15H2,1-5H3/b12-11+/t16-,22+,23+/m0/s1.
What are the key properties of methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate?
methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate has a molecular weight of 487.51 g/mol, XLogP of 4.17, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate is sourced from PubChem (CID 10390739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).