4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol

C21H25N3O8 — CID 6355710

IUPAC4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol
SMILESCOc1cc(C2N[C@H](c3ccc(O)c(OC)c3)[C@@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])ccc1O
InChIInChI=1S/C21H25N3O8/c1-21(2)19(23(27)28)17(11-5-7-13(25)15(9-11)31-3)22-18(20(21)24(29)30)12-6-8-14(26)16(10-12)32-4/h5-10,17-20,22,25-26H,1-4H3/t17-,18?,19-,20-/m1/s1
InChIKeyLWFVMHYOVYRDHE-FAUFDBKOSA-N
MW447.44 g/mol
LogP2.82
Rot. Bonds6

About 4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol

4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol (PubChem CID 6355710) has the molecular formula C21H25N3O8 and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol
PubChem CID6355710
Molecular FormulaC21H25N3O8
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol
SMILESCOc1cc(C2N[C@H](c3ccc(O)c(OC)c3)[C@@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])ccc1O
InChIInChI=1S/C21H25N3O8/c1-21(2)19(23(27)28)17(11-5-7-13(25)15(9-11)31-3)22-18(20(21)24(29)30)12-6-8-14(26)16(10-12)32-4/h5-10,17-20,22,25-26H,1-4H3/t17-,18?,19-,20-/m1/s1
InChIKeyLWFVMHYOVYRDHE-FAUFDBKOSA-N
XLogP2.82
TPSA157.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol (CID 6355710) is 4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol is COc1cc(C2N[C@H](c3ccc(O)c(OC)c3)[C@@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])ccc1O.
What is the InChIKey of 4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol?
The InChIKey is LWFVMHYOVYRDHE-FAUFDBKOSA-N. The full InChI is InChI=1S/C21H25N3O8/c1-21(2)19(23(27)28)17(11-5-7-13(25)15(9-11)31-3)22-18(20(21)24(29)30)12-6-8-14(26)16(10-12)32-4/h5-10,17-20,22,25-26H,1-4H3/t17-,18?,19-,20-/m1/s1.
What are the key properties of 4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol?
4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol has a molecular weight of 447.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol is sourced from PubChem (CID 6355710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).