(4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione

C8H15NO5 — CID 87113894

IUPAC(4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione
SMILESCC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C8H15NO5/c1-3(10)6(12)5(9)8(14)7(13)4(2)11/h4-5,7-8,11,13-14H,9H2,1-2H3/t4-,5+,7+,8-/m1/s1
InChIKeyXSLSEIQXVSSOQL-HETMPLHPSA-N
MW205.21 g/mol
LogP-2.43
Rot. Bonds5

About (4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione

(4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione (PubChem CID 87113894) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is (4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione.

Molecular Properties

Compound Name(4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione
PubChem CID87113894
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name(4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione
SMILESCC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C8H15NO5/c1-3(10)6(12)5(9)8(14)7(13)4(2)11/h4-5,7-8,11,13-14H,9H2,1-2H3/t4-,5+,7+,8-/m1/s1
InChIKeyXSLSEIQXVSSOQL-HETMPLHPSA-N
XLogP-2.43
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione?
The IUPAC name of (4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione (CID 87113894) is (4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione.
What is the SMILES notation for (4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione?
The canonical SMILES for (4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione is CC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](O)[C@@H](C)O.
What is the InChIKey of (4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione?
The InChIKey is XSLSEIQXVSSOQL-HETMPLHPSA-N. The full InChI is InChI=1S/C8H15NO5/c1-3(10)6(12)5(9)8(14)7(13)4(2)11/h4-5,7-8,11,13-14H,9H2,1-2H3/t4-,5+,7+,8-/m1/s1.
What are the key properties of (4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione?
(4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione has a molecular weight of 205.21 g/mol, XLogP of -2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione is sourced from PubChem (CID 87113894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).