(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

C14H18N2O8 — CID 24860521

IUPAC(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
SMILESO=[N+]([O-])c1ccc(C2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChIInChI=1S/C14H18N2O8/c17-6-10-11(18)12(19)13(20)14(23-10)5-9(15-24-14)7-1-3-8(4-2-7)16(21)22/h1-4,9-13,15,17-20H,5-6H2/t9?,10-,11-,12+,13-,14-/m1/s1
InChIKeyFYUHHVCQKVTVLN-MXNNCRBYSA-N
MW342.30 g/mol
LogP-1.27
Rot. Bonds3

About (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol (PubChem CID 24860521) has the molecular formula C14H18N2O8 and a molecular weight of 342.30 g/mol. Its IUPAC name is (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol.

Molecular Properties

Compound Name(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
PubChem CID24860521
Molecular FormulaC14H18N2O8
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
SMILESO=[N+]([O-])c1ccc(C2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChIInChI=1S/C14H18N2O8/c17-6-10-11(18)12(19)13(20)14(23-10)5-9(15-24-14)7-1-3-8(4-2-7)16(21)22/h1-4,9-13,15,17-20H,5-6H2/t9?,10-,11-,12+,13-,14-/m1/s1
InChIKeyFYUHHVCQKVTVLN-MXNNCRBYSA-N
XLogP-1.27
TPSA154.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
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 (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
The IUPAC name of (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol (CID 24860521) is (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol.
What is the SMILES notation for (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
The canonical SMILES for (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol is O=[N+]([O-])c1ccc(C2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1.
What is the InChIKey of (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
The InChIKey is FYUHHVCQKVTVLN-MXNNCRBYSA-N. The full InChI is InChI=1S/C14H18N2O8/c17-6-10-11(18)12(19)13(20)14(23-10)5-9(15-24-14)7-1-3-8(4-2-7)16(21)22/h1-4,9-13,15,17-20H,5-6H2/t9?,10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol has a molecular weight of 342.30 g/mol, XLogP of -1.27, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-nitrophenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol is sourced from PubChem (CID 24860521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).