cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol

C14H31NO7 — CID 161066901

IUPACcis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol
SMILESC.C[C@H]1NCC(O)[C@@H](O)C1O.OCC1CCC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H14O4.C6H13NO3.CH4/c8-3-4-1-2-5(9)7(11)6(4)10;1-3-5(9)6(10)4(8)2-7-3;/h4-11H,1-3H2;3-10H,2H2,1H3;1H4/t4?,5?,6-,7+;3-,4?,5?,6-;/m11./s1
InChIKeyUEDJZFCYHKEDNJ-WWKBUZQYSA-N
MW325.40 g/mol
LogP-2.83
Rot. Bonds1

About cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol

cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol (PubChem CID 161066901) has the molecular formula C14H31NO7 and a molecular weight of 325.40 g/mol. Its IUPAC name is cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Namecis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol
PubChem CID161066901
Molecular FormulaC14H31NO7
Molecular Weight325.40 g/mol
Exact Mass325.21
IUPAC Namecis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol
SMILESC.C[C@H]1NCC(O)[C@@H](O)C1O.OCC1CCC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H14O4.C6H13NO3.CH4/c8-3-4-1-2-5(9)7(11)6(4)10;1-3-5(9)6(10)4(8)2-7-3;/h4-11H,1-3H2;3-10H,2H2,1H3;1H4/t4?,5?,6-,7+;3-,4?,5?,6-;/m11./s1
InChIKeyUEDJZFCYHKEDNJ-WWKBUZQYSA-N
XLogP-2.83
TPSA153.64 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.40
LogP ≤ 5-2.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S)-2-methylpiperidine-3,4,5-triol
CID 10888061
(1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 6102431
(2S,3R,4S,5S)-2-methylpiperidine-3,4,5-triol
CID 55300795
(3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride
CID 56949706
(2R,3S)-2-methylazetidin-3-ol;hydrochloride
CID 134691791
(3S)-5-amino-2-methylpiperidine-3,4-diol
CID 59928049
(2R,4R)-2-(hydroxymethyl)piperidine-3,4,5-triol;(3S,4S)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157357410
2-(hydroxymethyl)piperidine-3,4,5-triol;tungsten
CID 140623793
(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 159507327
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
(1S,2S,3S)-3-(hydroxymethyl)cyclohexane-1,2-diol
CID 161165150
2,3,4-tris(hydroxymethyl)cyclohexan-1-ol
CID 175425260

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol?
The IUPAC name of cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol (CID 161066901) is cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol.
What is the SMILES notation for cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol?
The canonical SMILES for cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol is C.C[C@H]1NCC(O)[C@@H](O)C1O.OCC1CCC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol?
The InChIKey is UEDJZFCYHKEDNJ-WWKBUZQYSA-N. The full InChI is InChI=1S/C7H14O4.C6H13NO3.CH4/c8-3-4-1-2-5(9)7(11)6(4)10;1-3-5(9)6(10)4(8)2-7-3;/h4-11H,1-3H2;3-10H,2H2,1H3;1H4/t4?,5?,6-,7+;3-,4?,5?,6-;/m11./s1.
What are the key properties of cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol?
cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol has a molecular weight of 325.40 g/mol, XLogP of -2.83, 1 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-4-(hydroxymethyl)cyclohexane-1,2,3-triol;methane;(2R,4R)-2-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 161066901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).