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

C15H19NO7 — CID 51358852

IUPAC(1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol
SMILESO=[N+]([O-])c1ccc2c(c1)CCO[C@@]21O[C@H](CCO)C[C@H](O)[C@H]1O
InChIInChI=1S/C15H19NO7/c17-5-3-11-8-13(18)14(19)15(23-11)12-2-1-10(16(20)21)7-9(12)4-6-22-15/h1-2,7,11,13-14,17-19H,3-6,8H2/t11-,13+,14-,15-/m1/s1
InChIKeyDIDPCCHMOSHRGR-FAAHXZRKSA-N
MW325.32 g/mol
LogP0.21
Rot. Bonds3

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

(1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol (PubChem CID 51358852) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is (1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol
PubChem CID51358852
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol
SMILESO=[N+]([O-])c1ccc2c(c1)CCO[C@@]21O[C@H](CCO)C[C@H](O)[C@H]1O
InChIInChI=1S/C15H19NO7/c17-5-3-11-8-13(18)14(19)15(23-11)12-2-1-10(16(20)21)7-9(12)4-6-22-15/h1-2,7,11,13-14,17-19H,3-6,8H2/t11-,13+,14-,15-/m1/s1
InChIKeyDIDPCCHMOSHRGR-FAAHXZRKSA-N
XLogP0.21
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.21
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

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[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
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1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone
CID 102863301

Frequently Asked Questions

What is the IUPAC name of (1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol?
The IUPAC name of (1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol (CID 51358852) is (1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol.
What is the SMILES notation for (1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol?
The canonical SMILES for (1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol is O=[N+]([O-])c1ccc2c(c1)CCO[C@@]21O[C@H](CCO)C[C@H](O)[C@H]1O.
What is the InChIKey of (1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol?
The InChIKey is DIDPCCHMOSHRGR-FAAHXZRKSA-N. The full InChI is InChI=1S/C15H19NO7/c17-5-3-11-8-13(18)14(19)15(23-11)12-2-1-10(16(20)21)7-9(12)4-6-22-15/h1-2,7,11,13-14,17-19H,3-6,8H2/t11-,13+,14-,15-/m1/s1.
What are the key properties of (1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol?
(1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol has a molecular weight of 325.32 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-nitrospiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol is sourced from PubChem (CID 51358852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).