(6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione

C9H14N2O7 — CID 10400457

IUPAC(6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione
SMILESO=C1CNC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C9H14N2O7/c12-2-3-5(14)6(15)7(16)9(18-3)8(17)10-1-4(13)11-9/h3,5-7,12,14-16H,1-2H2,(H,10,17)(H,11,13)/t3-,5-,6+,7-,9+/m1/s1
InChIKeyBUENWPZCHAHNFK-NAIRZZCHSA-N
MW262.22 g/mol
LogP-4.60
Rot. Bonds1

About (6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione

(6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione (PubChem CID 10400457) has the molecular formula C9H14N2O7 and a molecular weight of 262.22 g/mol. Its IUPAC name is (6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione
PubChem CID10400457
Molecular FormulaC9H14N2O7
Molecular Weight262.22 g/mol
Exact Mass262.08
IUPAC Name(6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione
SMILESO=C1CNC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C9H14N2O7/c12-2-3-5(14)6(15)7(16)9(18-3)8(17)10-1-4(13)11-9/h3,5-7,12,14-16H,1-2H2,(H,10,17)(H,11,13)/t3-,5-,6+,7-,9+/m1/s1
InChIKeyBUENWPZCHAHNFK-NAIRZZCHSA-N
XLogP-4.60
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.22
LogP ≤ 5-4.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione with MolForge

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Related Compounds

(5R,7S,8R,9S)-8,9-dihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 101417255
(5S,6R,7S,8S,9R)-6,7,8-trihydroxy-9-(hydroxymethyl)-2,2-dimethyl-1,10-dioxa-3-azaspiro[4.5]decan-4-one
CID 122218237
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171922004
[(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride
CID 11075609
(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-phosphanyloxane-2,3,4,5-tetrol
CID 141114206
(2R,3S,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 70179573
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3R,4S,5S,6R)-2-bromo-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141299257
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259

Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione (CID 10400457) is (6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione is O=C1CNC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione?
The InChIKey is BUENWPZCHAHNFK-NAIRZZCHSA-N. The full InChI is InChI=1S/C9H14N2O7/c12-2-3-5(14)6(15)7(16)9(18-3)8(17)10-1-4(13)11-9/h3,5-7,12,14-16H,1-2H2,(H,10,17)(H,11,13)/t3-,5-,6+,7-,9+/m1/s1.
What are the key properties of (6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione?
(6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione has a molecular weight of 262.22 g/mol, XLogP of -4.60, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 10400457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).