[(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride

C8H16ClNO5 — CID 11075609

IUPAC[(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride
SMILES[Cl-].[NH3+][C@@H]1C[C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C8H15NO5.ClH/c9-4-1-8(4)7(13)6(12)5(11)3(2-10)14-8;/h3-7,10-13H,1-2,9H2;1H/t3-,4-,5-,6+,7-,8+;/m1./s1
InChIKeyZRGMEINIHVTWPZ-KQVBUBBBSA-N
MW241.67 g/mol
LogP-6.78
Rot. Bonds1

About [(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride

[(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride (PubChem CID 11075609) has the molecular formula C8H16ClNO5 and a molecular weight of 241.67 g/mol. Its IUPAC name is [(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride
PubChem CID11075609
Molecular FormulaC8H16ClNO5
Molecular Weight241.67 g/mol
Exact Mass241.07
IUPAC Name[(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride
SMILES[Cl-].[NH3+][C@@H]1C[C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C8H15NO5.ClH/c9-4-1-8(4)7(13)6(12)5(11)3(2-10)14-8;/h3-7,10-13H,1-2,9H2;1H/t3-,4-,5-,6+,7-,8+;/m1./s1
InChIKeyZRGMEINIHVTWPZ-KQVBUBBBSA-N
XLogP-6.78
TPSA117.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 5-6.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1S,5S,8S)-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 134865068
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171922004
(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
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(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
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbaldehyde
CID 56619210
(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride?
The IUPAC name of [(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride (CID 11075609) is [(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride.
What is the SMILES notation for [(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride?
The canonical SMILES for [(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride is [Cl-].[NH3+][C@@H]1C[C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of [(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride?
The InChIKey is ZRGMEINIHVTWPZ-KQVBUBBBSA-N. The full InChI is InChI=1S/C8H15NO5.ClH/c9-4-1-8(4)7(13)6(12)5(11)3(2-10)14-8;/h3-7,10-13H,1-2,9H2;1H/t3-,4-,5-,6+,7-,8+;/m1./s1.
What are the key properties of [(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride?
[(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride has a molecular weight of 241.67 g/mol, XLogP of -6.78, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride is sourced from PubChem (CID 11075609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).