furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C40H58O9 — CID 6455906

IUPACfuran-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(C1CCC(O)CC1)C1CCC(O)CC1.CC(O)COc1ccc(C(C)(C)c2ccc(OCC(C)O)cc2)cc1.O=C1C=CC(=O)O1
InChIInChI=1S/C21H28O4.C15H28O2.C4H2O3/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;5-3-1-2-4(6)7-3/h5-12,15-16,22-23H,13-14H2,1-4H3;11-14,16-17H,3-10H2,1-2H3;1-2H
InChIKeyUYUCOZZWPNTFQV-UHFFFAOYSA-N
MW682.89 g/mol
LogP6.27
Rot. Bonds10

About furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 6455906) has the molecular formula C40H58O9 and a molecular weight of 682.89 g/mol. Its IUPAC name is furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Namefuran-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID6455906
Molecular FormulaC40H58O9
Molecular Weight682.89 g/mol
Exact Mass682.41
IUPAC Namefuran-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(C1CCC(O)CC1)C1CCC(O)CC1.CC(O)COc1ccc(C(C)(C)c2ccc(OCC(C)O)cc2)cc1.O=C1C=CC(=O)O1
InChIInChI=1S/C21H28O4.C15H28O2.C4H2O3/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;5-3-1-2-4(6)7-3/h5-12,15-16,22-23H,13-14H2,1-4H3;11-14,16-17H,3-10H2,1-2H3;1-2H
InChIKeyUYUCOZZWPNTFQV-UHFFFAOYSA-N
XLogP6.27
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 6455906) is furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(C)(C1CCC(O)CC1)C1CCC(O)CC1.CC(O)COc1ccc(C(C)(C)c2ccc(OCC(C)O)cc2)cc1.O=C1C=CC(=O)O1.
What is the InChIKey of furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is UYUCOZZWPNTFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4.C15H28O2.C4H2O3/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;5-3-1-2-4(6)7-3/h5-12,15-16,22-23H,13-14H2,1-4H3;11-14,16-17H,3-10H2,1-2H3;1-2H.
What are the key properties of furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 682.89 g/mol, XLogP of 6.27, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,5-dione;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 6455906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).