cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal

C24H46O22 — CID 87834468

IUPACcyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
SMILESC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.OC1C(O)C(O)C(O)C(O)C1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O11.C6H12O6.C6H12O5/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;7-1-2(8)4(10)6(12)5(11)3(1)9;1-3(8)5(10)6(11)4(9)2-7/h4-11,13-20H,1-3H2;1-12H;2-6,8-11H,1H3/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;3-,4-,5-,6-/m1.0/s1
InChIKeyOUVBWELOSVSLEV-VBVOWBDXSA-N
MW686.61 g/mol
LogP-11.58
Rot. Bonds9

About cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal

cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal (PubChem CID 87834468) has the molecular formula C24H46O22 and a molecular weight of 686.61 g/mol. Its IUPAC name is cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal.

Molecular Properties

Compound Namecyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
PubChem CID87834468
Molecular FormulaC24H46O22
Molecular Weight686.61 g/mol
Exact Mass686.25
IUPAC Namecyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
SMILESC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.OC1C(O)C(O)C(O)C(O)C1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O11.C6H12O6.C6H12O5/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;7-1-2(8)4(10)6(12)5(11)3(1)9;1-3(8)5(10)6(11)4(9)2-7/h4-11,13-20H,1-3H2;1-12H;2-6,8-11H,1H3/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;3-,4-,5-,6-/m1.0/s1
InChIKeyOUVBWELOSVSLEV-VBVOWBDXSA-N
XLogP-11.58
TPSA408.90 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.61
LogP ≤ 5-11.58
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
The IUPAC name of cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal (CID 87834468) is cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal.
What is the SMILES notation for cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
The canonical SMILES for cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal is C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.OC1C(O)C(O)C(O)C(O)C1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
The InChIKey is OUVBWELOSVSLEV-VBVOWBDXSA-N. The full InChI is InChI=1S/C12H22O11.C6H12O6.C6H12O5/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;7-1-2(8)4(10)6(12)5(11)3(1)9;1-3(8)5(10)6(11)4(9)2-7/h4-11,13-20H,1-3H2;1-12H;2-6,8-11H,1H3/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;3-,4-,5-,6-/m1.0/s1.
What are the key properties of cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal has a molecular weight of 686.61 g/mol, XLogP of -11.58, 9 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal is sourced from PubChem (CID 87834468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).