2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C21H40O6 — CID 70658840

IUPAC2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCC1CC(O)C(C2OC(CO)C(O)C(O)C2O)CC1CCCC
InChIInChI=1S/C21H40O6/c1-3-5-7-9-14-11-16(23)15(10-13(14)8-6-4-2)21-20(26)19(25)18(24)17(12-22)27-21/h13-26H,3-12H2,1-2H3
InChIKeyMXLLUQKGOSITSQ-UHFFFAOYSA-N
MW388.55 g/mol
LogP1.60
Rot. Bonds9

About 2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol

2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70658840) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70658840
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Name2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCC1CC(O)C(C2OC(CO)C(O)C(O)C2O)CC1CCCC
InChIInChI=1S/C21H40O6/c1-3-5-7-9-14-11-16(23)15(10-13(14)8-6-4-2)21-20(26)19(25)18(24)17(12-22)27-21/h13-26H,3-12H2,1-2H3
InChIKeyMXLLUQKGOSITSQ-UHFFFAOYSA-N
XLogP1.60
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one
CID 70658853
2-(hydroxymethyl)-6-pentyloxane-3,4-diol
CID 91192531
4-butyl-2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-pentylcyclohex-2-en-1-one;2-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol;2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol;bis(4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-2-en-1-one)
CID 161420055
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3R,4R,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102470688
[2-(3-hexyloxiran-2-yl)cyclopropyl]methanol
CID 139967945
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
[(2S,3R)-3-[(2R,3S)-3-pentyloxiran-2-yl]oxiran-2-yl]methanol
CID 11052349
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
trans-(1S,2S)-1-butyl-2-pentylcyclopropane
CID 91692463

Frequently Asked Questions

What is the IUPAC name of 2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70658840) is 2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCC1CC(O)C(C2OC(CO)C(O)C(O)C2O)CC1CCCC.
What is the InChIKey of 2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MXLLUQKGOSITSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O6/c1-3-5-7-9-14-11-16(23)15(10-13(14)8-6-4-2)21-20(26)19(25)18(24)17(12-22)27-21/h13-26H,3-12H2,1-2H3.
What are the key properties of 2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 388.55 g/mol, XLogP of 1.60, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70658840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).