ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate

C13H15NO9S — CID 42625095

IUPACethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OS(=O)O[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO9S/c1-4-21-13(15)12-11(22-24(18)23-12)7-5-9(19-2)10(20-3)6-8(7)14(16)17/h5-6,11-12H,4H2,1-3H3/t11-,12+,24?/m0/s1
InChIKeyDSIQOGJRSDWYIF-IGMSCZMFSA-N
MW361.33 g/mol
LogP1.21
Rot. Bonds6

About ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate

ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 42625095) has the molecular formula C13H15NO9S and a molecular weight of 361.33 g/mol. Its IUPAC name is ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate
PubChem CID42625095
Molecular FormulaC13H15NO9S
Molecular Weight361.33 g/mol
Exact Mass361.05
IUPAC Nameethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OS(=O)O[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO9S/c1-4-21-13(15)12-11(22-24(18)23-12)7-5-9(19-2)10(20-3)6-8(7)14(16)17/h5-6,11-12H,4H2,1-3H3/t11-,12+,24?/m0/s1
InChIKeyDSIQOGJRSDWYIF-IGMSCZMFSA-N
XLogP1.21
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101070020
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CID 1069087
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
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CID 139835190
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ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate
CID 22222573
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 15672998
2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
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2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate (CID 42625095) is ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate is CCOC(=O)[C@@H]1OS(=O)O[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is DSIQOGJRSDWYIF-IGMSCZMFSA-N. The full InChI is InChI=1S/C13H15NO9S/c1-4-21-13(15)12-11(22-24(18)23-12)7-5-9(19-2)10(20-3)6-8(7)14(16)17/h5-6,11-12H,4H2,1-3H3/t11-,12+,24?/m0/s1.
What are the key properties of ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 361.33 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 42625095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).