(3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol

C11H13NO7 — CID 67760147

IUPAC(3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol
SMILESO=[N+]([O-])C1(Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H13NO7/c13-6-8-9(14)10(15)11(19-8,12(16)17)18-7-4-2-1-3-5-7/h1-5,8-10,13-15H,6H2/t8-,9-,10+,11?/m1/s1
InChIKeyVHQJPXQOTRZLPV-NFLHVTIKSA-N
MW271.22 g/mol
LogP-0.89
Rot. Bonds4

About (3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol

(3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol (PubChem CID 67760147) has the molecular formula C11H13NO7 and a molecular weight of 271.22 g/mol. Its IUPAC name is (3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol
PubChem CID67760147
Molecular FormulaC11H13NO7
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name(3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol
SMILESO=[N+]([O-])C1(Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H13NO7/c13-6-8-9(14)10(15)11(19-8,12(16)17)18-7-4-2-1-3-5-7/h1-5,8-10,13-15H,6H2/t8-,9-,10+,11?/m1/s1
InChIKeyVHQJPXQOTRZLPV-NFLHVTIKSA-N
XLogP-0.89
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate
CID 70354647
(5R)-5-(hydroxymethyl)-2-methyl-2-phenyloxolane-3,4-diol
CID 70798995
(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid
CID 175383573
(3S,4R,5S)-2-benzyl-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 142629851
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 67931971
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate
CID 174639787
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 129084809
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
CID 70461304
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
4-(hydroxymethyl)-2,2-dimethyl-6-(4-nitrophenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 12902957
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid
CID 174704327

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol?
The IUPAC name of (3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol (CID 67760147) is (3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol.
What is the SMILES notation for (3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol?
The canonical SMILES for (3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol is O=[N+]([O-])C1(Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol?
The InChIKey is VHQJPXQOTRZLPV-NFLHVTIKSA-N. The full InChI is InChI=1S/C11H13NO7/c13-6-8-9(14)10(15)11(19-8,12(16)17)18-7-4-2-1-3-5-7/h1-5,8-10,13-15H,6H2/t8-,9-,10+,11?/m1/s1.
What are the key properties of (3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol?
(3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol has a molecular weight of 271.22 g/mol, XLogP of -0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol is sourced from PubChem (CID 67760147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).