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

C38H64O12 — CID 160571687

IUPAC4-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
SMILESCCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CC.CCCCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC
InChIInChI=1S/C21H36O6.C17H28O6/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;1-3-5-10-7-12(19)11(6-9(10)4-2)17-16(22)15(21)14(20)13(8-18)23-17/h10,13-14,17-22,24-26H,3-9,11-12H2,1-2H3;6,9-10,13-18,20-22H,3-5,7-8H2,1-2H3
InChIKeyRAQAPBRXIYGDGL-UHFFFAOYSA-N
MW712.92 g/mol
LogP1.90
Rot. Bonds14

About 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

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 (PubChem CID 160571687) has the molecular formula C38H64O12 and a molecular weight of 712.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160571687
Molecular FormulaC38H64O12
Molecular Weight712.92 g/mol
Exact Mass712.44
IUPAC Name4-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
SMILESCCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CC.CCCCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC
InChIInChI=1S/C21H36O6.C17H28O6/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;1-3-5-10-7-12(19)11(6-9(10)4-2)17-16(22)15(21)14(20)13(8-18)23-17/h10,13-14,17-22,24-26H,3-9,11-12H2,1-2H3;6,9-10,13-18,20-22H,3-5,7-8H2,1-2H3
InChIKeyRAQAPBRXIYGDGL-UHFFFAOYSA-N
XLogP1.90
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 51.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one
CID 70658853
2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70658840
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol
CID 22859364
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol
CID 56611525
(3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22859336
hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium
CID 102577498
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125463247

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CC.CCCCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC.
What is the InChIKey of 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?
The InChIKey is RAQAPBRXIYGDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6.C17H28O6/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;1-3-5-10-7-12(19)11(6-9(10)4-2)17-16(22)15(21)14(20)13(8-18)23-17/h10,13-14,17-22,24-26H,3-9,11-12H2,1-2H3;6,9-10,13-18,20-22H,3-5,7-8H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 712.92 g/mol, XLogP of 1.90, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160571687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).