4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol

C18H20N2O8 — CID 10340455

IUPAC4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol
SMILESC[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])[C@@H](C)Cc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O8/c1-9(3-11-5-15(21)17(23)7-13(11)19(25)26)10(2)4-12-6-16(22)18(24)8-14(12)20(27)28/h5-10,21-24H,3-4H2,1-2H3/t9-,10+
InChIKeyFYRRTSVQMATNSC-AOOOYVTPSA-N
MW392.36 g/mol
LogP3.38
Rot. Bonds7

About 4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol

4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol (PubChem CID 10340455) has the molecular formula C18H20N2O8 and a molecular weight of 392.36 g/mol. Its IUPAC name is 4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol
PubChem CID10340455
Molecular FormulaC18H20N2O8
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC Name4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol
SMILESC[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])[C@@H](C)Cc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O8/c1-9(3-11-5-15(21)17(23)7-13(11)19(25)26)10(2)4-12-6-16(22)18(24)8-14(12)20(27)28/h5-10,21-24H,3-4H2,1-2H3/t9-,10+
InChIKeyFYRRTSVQMATNSC-AOOOYVTPSA-N
XLogP3.38
TPSA167.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol?
The IUPAC name of 4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol (CID 10340455) is 4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol.
What is the SMILES notation for 4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol?
The canonical SMILES for 4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol is C[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])[C@@H](C)Cc1cc(O)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol?
The InChIKey is FYRRTSVQMATNSC-AOOOYVTPSA-N. The full InChI is InChI=1S/C18H20N2O8/c1-9(3-11-5-15(21)17(23)7-13(11)19(25)26)10(2)4-12-6-16(22)18(24)8-14(12)20(27)28/h5-10,21-24H,3-4H2,1-2H3/t9-,10+.
What are the key properties of 4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol?
4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol has a molecular weight of 392.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol is sourced from PubChem (CID 10340455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).