5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione

C8H9NO10 — CID 139988697

IUPAC5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione
SMILESO=C1CC2(O)CC(=O)OC(NC(O)(O)O)(O1)OC2=O
InChIInChI=1S/C8H9NO10/c10-3-1-6(13)2-4(11)18-8(17-3,19-5(6)12)9-7(14,15)16/h9,13-16H,1-2H2
InChIKeyOITQPTPXQSALLY-UHFFFAOYSA-N
MW279.16 g/mol
LogP-4.06
Rot. Bonds2

About 5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione

5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione (PubChem CID 139988697) has the molecular formula C8H9NO10 and a molecular weight of 279.16 g/mol. Its IUPAC name is 5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione.

Molecular Properties

Compound Name5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione
PubChem CID139988697
Molecular FormulaC8H9NO10
Molecular Weight279.16 g/mol
Exact Mass279.02
IUPAC Name5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione
SMILESO=C1CC2(O)CC(=O)OC(NC(O)(O)O)(O1)OC2=O
InChIInChI=1S/C8H9NO10/c10-3-1-6(13)2-4(11)18-8(17-3,19-5(6)12)9-7(14,15)16/h9,13-16H,1-2H2
InChIKeyOITQPTPXQSALLY-UHFFFAOYSA-N
XLogP-4.06
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.16
LogP ≤ 5-4.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141021336
5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione
CID 140574767
1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone
CID 172689316
1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141301613
2-amino-1,6-dihydroxy-2-(hydroxymethyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 154680740
6-hydroxy-4,8,11-trioxo-3,9,10-trioxabicyclo[4.3.2]undecane-1-carbonitrile
CID 140713591
1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141144955
1',6,6'-trihydroxy-1-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone
CID 140574800
9-hydroxy-2,6,12,13-tetraoxa-5-azatricyclo[7.3.2.11,5]pentadecane-7,11,14,15-tetrone
CID 141069897
(1Z)-6-hydroxy-3,9,10-trioxabicyclo[4.3.2]undec-1-ene-4,8,11-trione
CID 141318999
1',6,6'-trihydroxy-1-(3-hydroxypentyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone
CID 140574875
3-hydroxy-3-[(5-hydroxy-3,7,10-trioxo-2,8,9-trioxa-1-stannabicyclo[3.3.2]decan-1-yl)oxycarbonyl]pentanedioic acid
CID 155670858

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione?
The IUPAC name of 5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione (CID 139988697) is 5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione.
What is the SMILES notation for 5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione?
The canonical SMILES for 5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione is O=C1CC2(O)CC(=O)OC(NC(O)(O)O)(O1)OC2=O.
What is the InChIKey of 5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione?
The InChIKey is OITQPTPXQSALLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO10/c10-3-1-6(13)2-4(11)18-8(17-3,19-5(6)12)9-7(14,15)16/h9,13-16H,1-2H2.
What are the key properties of 5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione?
5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione has a molecular weight of 279.16 g/mol, XLogP of -4.06, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(trihydroxymethylamino)-2,8,9-trioxabicyclo[3.3.2]decane-3,7,10-trione is sourced from PubChem (CID 139988697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).