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)

C111H196O35 — CID 161420055

IUPAC4-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)
SMILESCCCCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC.CCCCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC.CCCCCC1CC(=O)C(C2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC1CCCC.CCCCCC1CC(O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC.CCCCCC1CC(O)C(C2OC(CO)C(O)C(O)C2O)CC1CCCC
InChIInChI=1S/C27H46O11.C21H40O6.C21H38O6.2C21H36O6/c1-3-5-7-9-15-11-17(30)16(10-14(15)8-6-4-2)25-22(33)23(34)26(19(13-29)36-25)38-27-24(35)21(32)20(31)18(12-28)37-27;4*1-3-5-7-9-14-11-16(23)15(10-13(14)8-6-4-2)21-20(26)19(25)18(24)17(12-22)27-21/h10,14-15,18-29,31-35H,3-9,11-13H2,1-2H3;13-26H,3-12H2,1-2H3;10,13-14,16-26H,3-9,11-12H2,1-2H3;2*10,13-14,17-22,24-26H,3-9,11-12H2,1-2H3
InChIKeyVWPLHOUTYJPXPT-UHFFFAOYSA-N
MW2090.75 g/mol
LogP6.14
Rot. Bonds48

About 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)

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) (PubChem CID 161420055) has the molecular formula C111H196O35 and a molecular weight of 2090.75 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-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)
PubChem CID161420055
Molecular FormulaC111H196O35
Molecular Weight2090.75 g/mol
Exact Mass2089.36
IUPAC Name4-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)
SMILESCCCCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC.CCCCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC.CCCCCC1CC(=O)C(C2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC1CCCC.CCCCCC1CC(O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC.CCCCCC1CC(O)C(C2OC(CO)C(O)C(O)C2O)CC1CCCC
InChIInChI=1S/C27H46O11.C21H40O6.C21H38O6.2C21H36O6/c1-3-5-7-9-15-11-17(30)16(10-14(15)8-6-4-2)25-22(33)23(34)26(19(13-29)36-25)38-27-24(35)21(32)20(31)18(12-28)37-27;4*1-3-5-7-9-14-11-16(23)15(10-13(14)8-6-4-2)21-20(26)19(25)18(24)17(12-22)27-21/h10,14-15,18-29,31-35H,3-9,11-13H2,1-2H3;13-26H,3-12H2,1-2H3;10,13-14,16-26H,3-9,11-12H2,1-2H3;2*10,13-14,17-22,24-26H,3-9,11-12H2,1-2H3
InChIKeyVWPLHOUTYJPXPT-UHFFFAOYSA-N
XLogP6.14
TPSA621.57 Ų
H-Bond Donors25
H-Bond Acceptors35
Rotatable Bonds48
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002090.75
LogP ≤ 56.14
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Launch Full Analysis

Related Compounds

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
2-(5-butyl-2-hydroxy-4-pentylcyclohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70658840
(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
(2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one
CID 70658853
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-(2-hydroxyheptyl)-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10138137
(2R,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731022
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 97038235
(2R,3R,4S,5S,6R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70701336
(2S,4S,5S)-2-[(3S,4R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 161172071
(3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45253991
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71598526
(2R,3R,4R,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98046561

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCCCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC.CCCCCC1CC(=O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC.CCCCCC1CC(=O)C(C2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC1CCCC.CCCCCC1CC(O)C(C2OC(CO)C(O)C(O)C2O)=CC1CCCC.CCCCCC1CC(O)C(C2OC(CO)C(O)C(O)C2O)CC1CCCC.
What is the InChIKey of 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)?
The InChIKey is VWPLHOUTYJPXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O11.C21H40O6.C21H38O6.2C21H36O6/c1-3-5-7-9-15-11-17(30)16(10-14(15)8-6-4-2)25-22(33)23(34)26(19(13-29)36-25)38-27-24(35)21(32)20(31)18(12-28)37-27;4*1-3-5-7-9-14-11-16(23)15(10-13(14)8-6-4-2)21-20(26)19(25)18(24)17(12-22)27-21/h10,14-15,18-29,31-35H,3-9,11-13H2,1-2H3;13-26H,3-12H2,1-2H3;10,13-14,16-26H,3-9,11-12H2,1-2H3;2*10,13-14,17-22,24-26H,3-9,11-12H2,1-2H3.
What are the key properties of 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)?
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) has a molecular weight of 2090.75 g/mol, XLogP of 6.14, 48 rotatable bonds, 25 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 161420055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).