6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol

C21H36O4 — CID 88708412

IUPAC6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol
SMILESCC12CCC(CC(O)(CCCCO)CC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C21H36O4/c1-19-8-5-15(11-17(19)24-19)13-21(23,7-3-4-10-22)14-16-6-9-20(2)18(12-16)25-20/h15-18,22-23H,3-14H2,1-2H3
InChIKeyOEYVEVRQYMDMFN-UHFFFAOYSA-N
MW352.52 g/mol
LogP3.58
Rot. Bonds8

About 6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol

6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol (PubChem CID 88708412) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol.

Molecular Properties

Compound Name6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol
PubChem CID88708412
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol
SMILESCC12CCC(CC(O)(CCCCO)CC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C21H36O4/c1-19-8-5-15(11-17(19)24-19)13-21(23,7-3-4-10-22)14-16-6-9-20(2)18(12-16)25-20/h15-18,22-23H,3-14H2,1-2H3
InChIKeyOEYVEVRQYMDMFN-UHFFFAOYSA-N
XLogP3.58
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol?
The IUPAC name of 6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol (CID 88708412) is 6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol.
What is the SMILES notation for 6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol?
The canonical SMILES for 6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol is CC12CCC(CC(O)(CCCCO)CC3CCC4(C)OC4C3)CC1O2.
What is the InChIKey of 6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol?
The InChIKey is OEYVEVRQYMDMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-19-8-5-15(11-17(19)24-19)13-21(23,7-3-4-10-22)14-16-6-9-20(2)18(12-16)25-20/h15-18,22-23H,3-14H2,1-2H3.
What are the key properties of 6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol?
6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol has a molecular weight of 352.52 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol is sourced from PubChem (CID 88708412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).