(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol

C14H17NO7 — CID 51358847

IUPAC(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESO=[N+]([O-])c1ccc2c(c1)CO[C@@]21O[C@H](CCO)C[C@H](O)[C@H]1O
InChIInChI=1S/C14H17NO7/c16-4-3-10-6-12(17)13(18)14(22-10)11-2-1-9(15(19)20)5-8(11)7-21-14/h1-2,5,10,12-13,16-18H,3-4,6-7H2/t10-,12+,13-,14-/m1/s1
InChIKeyYSNULCLLBGISAV-YXCITZCRSA-N
MW311.29 g/mol
LogP0.17
Rot. Bonds3

About (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol

(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (PubChem CID 51358847) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
PubChem CID51358847
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESO=[N+]([O-])c1ccc2c(c1)CO[C@@]21O[C@H](CCO)C[C@H](O)[C@H]1O
InChIInChI=1S/C14H17NO7/c16-4-3-10-6-12(17)13(18)14(22-10)11-2-1-9(15(19)20)5-8(11)7-21-14/h1-2,5,10,12-13,16-18H,3-4,6-7H2/t10-,12+,13-,14-/m1/s1
InChIKeyYSNULCLLBGISAV-YXCITZCRSA-N
XLogP0.17
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.17
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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Related Compounds

(1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol
CID 51358852
7-nitro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 11008778
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate
CID 25139339
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole
CID 89112619
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
(5R)-5-(hydroxymethyl)-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 58777713
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 22391802
6-nitro-1H-isochromen-4-one
CID 53407032
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid
CID 71339650
CID 177384044
CID 177384044
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The IUPAC name of (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (CID 51358847) is (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.
What is the SMILES notation for (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The canonical SMILES for (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is O=[N+]([O-])c1ccc2c(c1)CO[C@@]21O[C@H](CCO)C[C@H](O)[C@H]1O.
What is the InChIKey of (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The InChIKey is YSNULCLLBGISAV-YXCITZCRSA-N. The full InChI is InChI=1S/C14H17NO7/c16-4-3-10-6-12(17)13(18)14(22-10)11-2-1-9(15(19)20)5-8(11)7-21-14/h1-2,5,10,12-13,16-18H,3-4,6-7H2/t10-,12+,13-,14-/m1/s1.
What are the key properties of (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol has a molecular weight of 311.29 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is sourced from PubChem (CID 51358847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).