3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane

C48H72O8 — CID 134981973

IUPAC3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane
SMILESCC1(C)COC2(CCC(=C3C(=C4CCC5(CC4)OCC(C)(C)CO5)C(=C4CCC5(CC4)OCC(C)(C)CO5)C3=C3CCC4(CC3)OCC(C)(C)CO4)CC2)OC1
InChIInChI=1S/C48H72O8/c1-41(2)25-49-45(50-26-41)17-9-33(10-18-45)37-38(34-11-19-46(20-12-34)51-27-42(3,4)28-52-46)40(36-15-23-48(24-16-36)55-31-44(7,8)32-56-48)39(37)35-13-21-47(22-14-35)53-29-43(5,6)30-54-47/h9-32H2,1-8H3
InChIKeyMPOMTMCSKCIPHX-UHFFFAOYSA-N
MW777.10 g/mol
LogP10.56
Rot. Bonds

About 3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane

3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane (PubChem CID 134981973) has the molecular formula C48H72O8 and a molecular weight of 777.10 g/mol. Its IUPAC name is 3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane
PubChem CID134981973
Molecular FormulaC48H72O8
Molecular Weight777.10 g/mol
Exact Mass776.52
IUPAC Name3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane
SMILESCC1(C)COC2(CCC(=C3C(=C4CCC5(CC4)OCC(C)(C)CO5)C(=C4CCC5(CC4)OCC(C)(C)CO5)C3=C3CCC4(CC3)OCC(C)(C)CO4)CC2)OC1
InChIInChI=1S/C48H72O8/c1-41(2)25-49-45(50-26-41)17-9-33(10-18-45)37-38(34-11-19-46(20-12-34)51-27-42(3,4)28-52-46)40(36-15-23-48(24-16-36)55-31-44(7,8)32-56-48)39(37)35-13-21-47(22-14-35)53-29-43(5,6)30-54-47/h9-32H2,1-8H3
InChIKeyMPOMTMCSKCIPHX-UHFFFAOYSA-N
XLogP10.56
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.10
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane?
The IUPAC name of 3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane (CID 134981973) is 3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane.
What is the SMILES notation for 3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane?
The canonical SMILES for 3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane is CC1(C)COC2(CCC(=C3C(=C4CCC5(CC4)OCC(C)(C)CO5)C(=C4CCC5(CC4)OCC(C)(C)CO5)C3=C3CCC4(CC3)OCC(C)(C)CO4)CC2)OC1.
What is the InChIKey of 3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane?
The InChIKey is MPOMTMCSKCIPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72O8/c1-41(2)25-49-45(50-26-41)17-9-33(10-18-45)37-38(34-11-19-46(20-12-34)51-27-42(3,4)28-52-46)40(36-15-23-48(24-16-36)55-31-44(7,8)32-56-48)39(37)35-13-21-47(22-14-35)53-29-43(5,6)30-54-47/h9-32H2,1-8H3.
What are the key properties of 3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane?
3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane has a molecular weight of 777.10 g/mol, XLogP of 10.56, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-9-[2,3,4-tris(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ylidene)cyclobutylidene]-1,5-dioxaspiro[5.5]undecane is sourced from PubChem (CID 134981973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).