(2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one

C21H38O6 — CID 70658853

IUPAC(2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one
SMILESCCCCC[C@H]1CC(=O)[C@H](C2OC(CO)C(O)C(O)C2O)C[C@H]1CCCC
InChIInChI=1S/C21H38O6/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/h13-15,17-22,24-26H,3-12H2,1-2H3/t13-,14+,15-,17?,18?,19?,20?,21?/m1/s1
InChIKeyWECKPJKEDHUGQZ-DCRCDSMYSA-N
MW386.53 g/mol
LogP1.81
Rot. Bonds9

About (2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one

(2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one (PubChem CID 70658853) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is (2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one
PubChem CID70658853
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name(2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one
SMILESCCCCC[C@H]1CC(=O)[C@H](C2OC(CO)C(O)C(O)C2O)C[C@H]1CCCC
InChIInChI=1S/C21H38O6/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/h13-15,17-22,24-26H,3-12H2,1-2H3/t13-,14+,15-,17?,18?,19?,20?,21?/m1/s1
InChIKeyWECKPJKEDHUGQZ-DCRCDSMYSA-N
XLogP1.81
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70658840
4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one
CID 118281406
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
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
4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-2-en-1-one;4-ethyl-5-propyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-2-en-1-one
CID 160571687
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
(1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 13414984
2-(hydroxymethyl)-6-pentyloxane-3,4-diol
CID 91192531
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one?
The IUPAC name of (2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one (CID 70658853) is (2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one is CCCCC[C@H]1CC(=O)[C@H](C2OC(CO)C(O)C(O)C2O)C[C@H]1CCCC.
What is the InChIKey of (2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one?
The InChIKey is WECKPJKEDHUGQZ-DCRCDSMYSA-N. The full InChI is InChI=1S/C21H38O6/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/h13-15,17-22,24-26H,3-12H2,1-2H3/t13-,14+,15-,17?,18?,19?,20?,21?/m1/s1.
What are the key properties of (2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one?
(2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one has a molecular weight of 386.53 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 70658853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).