(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran

C17H21NO9 — CID 67625262

IUPAC(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran
SMILESO=[N+]([O-])c1ccccc1C1C=CC=CO1.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H9NO3.C6H12O6/c13-12(14)10-6-2-1-5-9(10)11-7-3-4-8-15-11;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-8,11H;2-11H,1H2/t;2-,3+,4+,5-,6?/m.1/s1
InChIKeySXKFJTWZBHSOLE-XSJVDAFBSA-N
MW383.35 g/mol
LogP-0.49
Rot. Bonds3

About (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran

(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran (PubChem CID 67625262) has the molecular formula C17H21NO9 and a molecular weight of 383.35 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran
PubChem CID67625262
Molecular FormulaC17H21NO9
Molecular Weight383.35 g/mol
Exact Mass383.12
IUPAC Name(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran
SMILESO=[N+]([O-])c1ccccc1C1C=CC=CO1.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H9NO3.C6H12O6/c13-12(14)10-6-2-1-5-9(10)11-7-3-4-8-15-11;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-8,11H;2-11H,1H2/t;2-,3+,4+,5-,6?/m.1/s1
InChIKeySXKFJTWZBHSOLE-XSJVDAFBSA-N
XLogP-0.49
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 5-0.49
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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Related Compounds

(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol
CID 100936426
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;nitric acid
CID 141402236
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 7065329
2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 2848943
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole
CID 67980935
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3082322
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 3678684
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol
CID 90014729

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran?
The IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran (CID 67625262) is (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran.
What is the SMILES notation for (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran?
The canonical SMILES for (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran is O=[N+]([O-])c1ccccc1C1C=CC=CO1.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran?
The InChIKey is SXKFJTWZBHSOLE-XSJVDAFBSA-N. The full InChI is InChI=1S/C11H9NO3.C6H12O6/c13-12(14)10-6-2-1-5-9(10)11-7-3-4-8-15-11;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-8,11H;2-11H,1H2/t;2-,3+,4+,5-,6?/m.1/s1.
What are the key properties of (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran?
(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran has a molecular weight of 383.35 g/mol, XLogP of -0.49, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran is sourced from PubChem (CID 67625262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).