(2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol

C18H19NO7 — CID 3062904

IUPAC(2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cccc(Cc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)c1
InChIInChI=1S/C18H19NO7/c20-15-10-25-18(17(22)16(15)21)26-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)19(23)24/h1-7,9,15-18,20-22H,8,10H2/t15-,16+,17-,18+/m1/s1
InChIKeyFAWBZBIXFCVRGY-XDNAFOTISA-N
MW361.35 g/mol
LogP1.00
Rot. Bonds5

About (2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol (PubChem CID 3062904) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol
PubChem CID3062904
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name(2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cccc(Cc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)c1
InChIInChI=1S/C18H19NO7/c20-15-10-25-18(17(22)16(15)21)26-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)19(23)24/h1-7,9,15-18,20-22H,8,10H2/t15-,16+,17-,18+/m1/s1
InChIKeyFAWBZBIXFCVRGY-XDNAFOTISA-N
XLogP1.00
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol (CID 3062904) is (2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol is O=[N+]([O-])c1cccc(Cc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)c1.
What is the InChIKey of (2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol?
The InChIKey is FAWBZBIXFCVRGY-XDNAFOTISA-N. The full InChI is InChI=1S/C18H19NO7/c20-15-10-25-18(17(22)16(15)21)26-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)19(23)24/h1-7,9,15-18,20-22H,8,10H2/t15-,16+,17-,18+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol has a molecular weight of 361.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 3062904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).