(4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione

C8H12F3NO6 — CID 87330951

IUPAC(4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione
SMILESN[C@H](C(=O)C(=O)C(F)(F)F)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H12F3NO6/c9-8(10,11)7(18)6(17)3(12)5(16)4(15)2(14)1-13/h2-5,13-16H,1,12H2/t2-,3+,4-,5-/m1/s1
InChIKeyYLMDGUPYSBQLJA-KKQCNMDGSA-N
MW275.18 g/mol
LogP-2.91
Rot. Bonds6

About (4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione

(4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione (PubChem CID 87330951) has the molecular formula C8H12F3NO6 and a molecular weight of 275.18 g/mol. Its IUPAC name is (4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione.

Molecular Properties

Compound Name(4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione
PubChem CID87330951
Molecular FormulaC8H12F3NO6
Molecular Weight275.18 g/mol
Exact Mass275.06
IUPAC Name(4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione
SMILESN[C@H](C(=O)C(=O)C(F)(F)F)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H12F3NO6/c9-8(10,11)7(18)6(17)3(12)5(16)4(15)2(14)1-13/h2-5,13-16H,1,12H2/t2-,3+,4-,5-/m1/s1
InChIKeyYLMDGUPYSBQLJA-KKQCNMDGSA-N
XLogP-2.91
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 5-2.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione with MolForge

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Related Compounds

(4R,5R,6R,7R)-4-amino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 22816133
(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxyheptan-2-one
CID 22797763
(6R,7R,8S,9R)-6-amino-7,8,9,10-tetrahydroxydecane-4,5-dione
CID 87436465
(3S,6R,7R,8S,9R)-3,6-diamino-7,8,9,10-tetrahydroxy-4,5-dioxodecanoic acid
CID 18346004
(2S,3S,4S)-2-amino-3,4,5-trihydroxypentanoic acid
CID 11126623
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one
CID 90965730
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid
CID 157246185

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione?
The IUPAC name of (4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione (CID 87330951) is (4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione.
What is the SMILES notation for (4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione?
The canonical SMILES for (4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione is N[C@H](C(=O)C(=O)C(F)(F)F)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione?
The InChIKey is YLMDGUPYSBQLJA-KKQCNMDGSA-N. The full InChI is InChI=1S/C8H12F3NO6/c9-8(10,11)7(18)6(17)3(12)5(16)4(15)2(14)1-13/h2-5,13-16H,1,12H2/t2-,3+,4-,5-/m1/s1.
What are the key properties of (4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione?
(4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione has a molecular weight of 275.18 g/mol, XLogP of -2.91, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S,7R)-4-amino-1,1,1-trifluoro-5,6,7,8-tetrahydroxyoctane-2,3-dione is sourced from PubChem (CID 87330951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).