(1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

C6H11NO4 — CID 24763422

IUPAC(1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
SMILESN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]12
InChIInChI=1S/C6H11NO4/c7-1-2(8)3(9)4(10)6-5(1)11-6/h1-6,8-10H,7H2/t1-,2+,3-,4+,5+,6-/m1/s1
InChIKeyQSAHXUUZCZLEDF-MVKKHVDWSA-N
MW161.16 g/mol
LogP-2.82
Rot. Bonds

About (1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

(1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (PubChem CID 24763422) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
PubChem CID24763422
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name(1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
SMILESN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]12
InChIInChI=1S/C6H11NO4/c7-1-2(8)3(9)4(10)6-5(1)11-6/h1-6,8-10H,7H2/t1-,2+,3-,4+,5+,6-/m1/s1
InChIKeyQSAHXUUZCZLEDF-MVKKHVDWSA-N
XLogP-2.82
TPSA99.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-2.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol with MolForge

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Related Compounds

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(1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol
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(1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol
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(1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
CID 130831191
(2S,3R,4S,5R,6S)-5-amino-2,6-dimethyloxane-3,4-diol
CID 59078216
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
(3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 163838966
(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol
CID 21457452
(2S,3R,4S,5R,6S)-6-aminooxane-2,3,4,5-tetrol
CID 134274851
(2R,5S)-4-amino-2,6-dimethyloxane-3,5-diol
CID 89232142
N-(3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide
CID 130023825

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
The IUPAC name of (1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (CID 24763422) is (1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol.
What is the SMILES notation for (1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
The canonical SMILES for (1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol is N[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]12.
What is the InChIKey of (1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
The InChIKey is QSAHXUUZCZLEDF-MVKKHVDWSA-N. The full InChI is InChI=1S/C6H11NO4/c7-1-2(8)3(9)4(10)6-5(1)11-6/h1-6,8-10H,7H2/t1-,2+,3-,4+,5+,6-/m1/s1.
What are the key properties of (1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?
(1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol has a molecular weight of 161.16 g/mol, XLogP of -2.82, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R,6S)-5-amino-7-oxabicyclo[4.1.0]heptane-2,3,4-triol is sourced from PubChem (CID 24763422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).