1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol

C21H36O6 — CID 163477386

IUPAC1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
SMILESCCCCCC1CC(O)C(C23OC(CO)C(O)C(O)C2O3)=CC1CCCC
InChIInChI=1S/C21H36O6/c1-3-5-7-9-14-11-16(23)15(10-13(14)8-6-4-2)21-20(27-21)19(25)18(24)17(12-22)26-21/h10,13-14,16-20,22-25H,3-9,11-12H2,1-2H3
InChIKeyCBPUBBRLZOMTQL-UHFFFAOYSA-N
MW384.51 g/mol
LogP1.89
Rot. Bonds9

About 1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol

1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol (PubChem CID 163477386) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol.

Molecular Properties

Compound Name1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
PubChem CID163477386
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
SMILESCCCCCC1CC(O)C(C23OC(CO)C(O)C(O)C2O3)=CC1CCCC
InChIInChI=1S/C21H36O6/c1-3-5-7-9-14-11-16(23)15(10-13(14)8-6-4-2)21-20(27-21)19(25)18(24)17(12-22)26-21/h10,13-14,16-20,22-25H,3-9,11-12H2,1-2H3
InChIKeyCBPUBBRLZOMTQL-UHFFFAOYSA-N
XLogP1.89
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The IUPAC name of 1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol (CID 163477386) is 1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol.
What is the SMILES notation for 1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The canonical SMILES for 1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol is CCCCCC1CC(O)C(C23OC(CO)C(O)C(O)C2O3)=CC1CCCC.
What is the InChIKey of 1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The InChIKey is CBPUBBRLZOMTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-3-5-7-9-14-11-16(23)15(10-13(14)8-6-4-2)21-20(27-21)19(25)18(24)17(12-22)26-21/h10,13-14,16-20,22-25H,3-9,11-12H2,1-2H3.
What are the key properties of 1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol has a molecular weight of 384.51 g/mol, XLogP of 1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol is sourced from PubChem (CID 163477386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).