(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione

C8H13NO9 — CID 175771280

IUPAC(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione
SMILESCC(=O)C(=O)[C@](O)([C@@H](O)[C@H](O)[C@H](O)CO)[N+](=O)[O-]
InChIInChI=1S/C8H13NO9/c1-3(11)6(14)8(16,9(17)18)7(15)5(13)4(12)2-10/h4-5,7,10,12-13,15-16H,2H2,1H3/t4-,5-,7+,8+/m1/s1
InChIKeyMJHNWOPPRNAUBS-KYNKHSRBSA-N
MW267.19 g/mol
LogP-3.82
Rot. Bonds7

About (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione

(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione (PubChem CID 175771280) has the molecular formula C8H13NO9 and a molecular weight of 267.19 g/mol. Its IUPAC name is (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione.

Molecular Properties

Compound Name(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione
PubChem CID175771280
Molecular FormulaC8H13NO9
Molecular Weight267.19 g/mol
Exact Mass267.06
IUPAC Name(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione
SMILESCC(=O)C(=O)[C@](O)([C@@H](O)[C@H](O)[C@H](O)CO)[N+](=O)[O-]
InChIInChI=1S/C8H13NO9/c1-3(11)6(14)8(16,9(17)18)7(15)5(13)4(12)2-10/h4-5,7,10,12-13,15-16H,2H2,1H3/t4-,5-,7+,8+/m1/s1
InChIKeyMJHNWOPPRNAUBS-KYNKHSRBSA-N
XLogP-3.82
TPSA178.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 5-3.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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'}

Analyze (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione with MolForge

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Related Compounds

(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 87427473
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)
CID 173177630
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione
CID 141176566
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one
CID 154114612
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one
CID 54303416
λ2-plumbane;1-nitropropane-1,2,3-triol
CID 174607017

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione?
The IUPAC name of (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione (CID 175771280) is (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione.
What is the SMILES notation for (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione?
The canonical SMILES for (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione is CC(=O)C(=O)[C@](O)([C@@H](O)[C@H](O)[C@H](O)CO)[N+](=O)[O-].
What is the InChIKey of (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione?
The InChIKey is MJHNWOPPRNAUBS-KYNKHSRBSA-N. The full InChI is InChI=1S/C8H13NO9/c1-3(11)6(14)8(16,9(17)18)7(15)5(13)4(12)2-10/h4-5,7,10,12-13,15-16H,2H2,1H3/t4-,5-,7+,8+/m1/s1.
What are the key properties of (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione?
(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione has a molecular weight of 267.19 g/mol, XLogP of -3.82, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione is sourced from PubChem (CID 175771280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).