(1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol

C10H20NO4+ — CID 72943542

IUPAC(1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol
SMILESOC[C@H]1[C@H](O)[C@@H](O)[C@H](CO)[N+]12CCCC2
InChIInChI=1S/C10H20NO4/c12-5-7-9(14)10(15)8(6-13)11(7)3-1-2-4-11/h7-10,12-15H,1-6H2/q+1/t7-,8-,9-,10-/m0/s1
InChIKeyYDJDAJKRSSOQRG-XKNYDFJKSA-N
MW218.27 g/mol
LogP-1.95
Rot. Bonds2

About (1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol

(1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol (PubChem CID 72943542) has the molecular formula C10H20NO4+ and a molecular weight of 218.27 g/mol. Its IUPAC name is (1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol.

Molecular Properties

Compound Name(1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol
PubChem CID72943542
Molecular FormulaC10H20NO4+
Molecular Weight218.27 g/mol
Exact Mass218.14
IUPAC Name(1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol
SMILESOC[C@H]1[C@H](O)[C@@H](O)[C@H](CO)[N+]12CCCC2
InChIInChI=1S/C10H20NO4/c12-5-7-9(14)10(15)8(6-13)11(7)3-1-2-4-11/h7-10,12-15H,1-6H2/q+1/t7-,8-,9-,10-/m0/s1
InChIKeyYDJDAJKRSSOQRG-XKNYDFJKSA-N
XLogP-1.95
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R)-5-(hydroxymethyl)-6-azoniaspiro[5.5]undecane-2,3,4-triol bromide
CID 72943413
spiro[7-azoniabicyclo[2.2.1]heptane-7,1'-azolidin-1-ium]
CID 172727655
cyclohexane;[4-(hydroxymethyl)cyclohexyl]methanol;methanol
CID 19012640
(1S,2S,3S)-3-(hydroxymethyl)cyclohexane-1,2-diol
CID 161165150
(1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol
CID 25258192
(1S,2R,3R,4S,5R,6S)-5,6-bis(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 25167508
(2S,3R,4R,5S)-2-(hydroxymethyl)selenane-3,4,5-triol
CID 57331700
(2S,3R,4S,5R)-2-(hydroxymethyl)selenane-3,4,5-triol
CID 57331690
(1R,5R)-3-(hydroxymethyl)bicyclo[3.3.1]nonan-9-ol
CID 98468603
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
3,4-dihydroxy-2-(hydroxymethyl)cyclopentan-1-one
CID 175199406
(3S,4R,5S)-3-amino-5-(hydroxymethyl)piperidin-4-ol
CID 101020792

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol?
The IUPAC name of (1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol (CID 72943542) is (1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol.
What is the SMILES notation for (1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol?
The canonical SMILES for (1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol is OC[C@H]1[C@H](O)[C@@H](O)[C@H](CO)[N+]12CCCC2.
What is the InChIKey of (1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol?
The InChIKey is YDJDAJKRSSOQRG-XKNYDFJKSA-N. The full InChI is InChI=1S/C10H20NO4/c12-5-7-9(14)10(15)8(6-13)11(7)3-1-2-4-11/h7-10,12-15H,1-6H2/q+1/t7-,8-,9-,10-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol?
(1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol has a molecular weight of 218.27 g/mol, XLogP of -1.95, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-1,4-bis(hydroxymethyl)-5-azoniaspiro[4.4]nonane-2,3-diol is sourced from PubChem (CID 72943542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).