methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate

C24H37NO9 — CID 10874545

IUPACmethyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@@H](OC)[C@H](C[C@H](C)[C@@H](OC)c1cc(OC)cc([N+](=O)[O-])c1OC)OC
InChIInChI=1S/C24H37NO9/c1-15(10-9-11-21(26)31-5)23(33-7)20(30-4)12-16(2)22(32-6)18-13-17(29-3)14-19(25(27)28)24(18)34-8/h9-10,13-16,20,22-23H,11-12H2,1-8H3/b10-9+/t15-,16-,20-,22+,23+/m0/s1
InChIKeyIEJOKWLVWYFYDC-MAEDFGSNSA-N
MW483.56 g/mol
LogP4.11
Rot. Bonds15

About methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate

methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate (PubChem CID 10874545) has the molecular formula C24H37NO9 and a molecular weight of 483.56 g/mol. Its IUPAC name is methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate
PubChem CID10874545
Molecular FormulaC24H37NO9
Molecular Weight483.56 g/mol
Exact Mass483.25
IUPAC Namemethyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@@H](OC)[C@H](C[C@H](C)[C@@H](OC)c1cc(OC)cc([N+](=O)[O-])c1OC)OC
InChIInChI=1S/C24H37NO9/c1-15(10-9-11-21(26)31-5)23(33-7)20(30-4)12-16(2)22(32-6)18-13-17(29-3)14-19(25(27)28)24(18)34-8/h9-10,13-16,20,22-23H,11-12H2,1-8H3/b10-9+/t15-,16-,20-,22+,23+/m0/s1
InChIKeyIEJOKWLVWYFYDC-MAEDFGSNSA-N
XLogP4.11
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate?
The IUPAC name of methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate (CID 10874545) is methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate.
What is the SMILES notation for methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate?
The canonical SMILES for methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate is COC(=O)C/C=C/[C@H](C)[C@@H](OC)[C@H](C[C@H](C)[C@@H](OC)c1cc(OC)cc([N+](=O)[O-])c1OC)OC.
What is the InChIKey of methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate?
The InChIKey is IEJOKWLVWYFYDC-MAEDFGSNSA-N. The full InChI is InChI=1S/C24H37NO9/c1-15(10-9-11-21(26)31-5)23(33-7)20(30-4)12-16(2)22(32-6)18-13-17(29-3)14-19(25(27)28)24(18)34-8/h9-10,13-16,20,22-23H,11-12H2,1-8H3/b10-9+/t15-,16-,20-,22+,23+/m0/s1.
What are the key properties of methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate?
methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate has a molecular weight of 483.56 g/mol, XLogP of 4.11, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R,7S,9S,10R)-10-(2,5-dimethoxy-3-nitrophenyl)-6,7,10-trimethoxy-5,9-dimethyldec-3-enoate is sourced from PubChem (CID 10874545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).