2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

C34H47AlO3 — CID 177485542

IUPAC2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESC[Al](C)OC1(c2ccccc2Oc2ccccc2C2(O)C3(C)CCC(C3)C2(C)C)C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C32H41O3.2CH3.Al/c1-27(2)21-15-17-29(5,19-21)31(27,33)23-11-7-9-13-25(23)35-26-14-10-8-12-24(26)32(34)28(3,4)22-16-18-30(32,6)20-22;;;/h7-14,21-22,33H,15-20H2,1-6H3;2*1H3;/q-1;;;+1
InChIKeyAFXUXIHTXYHGOL-UHFFFAOYSA-N
MW530.73 g/mol
LogP8.82
Rot. Bonds6

About 2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 177485542) has the molecular formula C34H47AlO3 and a molecular weight of 530.73 g/mol. Its IUPAC name is 2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID177485542
Molecular FormulaC34H47AlO3
Molecular Weight530.73 g/mol
Exact Mass530.33
IUPAC Name2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESC[Al](C)OC1(c2ccccc2Oc2ccccc2C2(O)C3(C)CCC(C3)C2(C)C)C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C32H41O3.2CH3.Al/c1-27(2)21-15-17-29(5,19-21)31(27,33)23-11-7-9-13-25(23)35-26-14-10-8-12-24(26)32(34)28(3,4)22-16-18-30(32,6)20-22;;;/h7-14,21-22,33H,15-20H2,1-6H3;2*1H3;/q-1;;;+1
InChIKeyAFXUXIHTXYHGOL-UHFFFAOYSA-N
XLogP8.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 177485542) is 2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is C[Al](C)OC1(c2ccccc2Oc2ccccc2C2(O)C3(C)CCC(C3)C2(C)C)C2(C)CCC(C2)C1(C)C.
What is the InChIKey of 2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is AFXUXIHTXYHGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41O3.2CH3.Al/c1-27(2)21-15-17-29(5,19-21)31(27,33)23-11-7-9-13-25(23)35-26-14-10-8-12-24(26)32(34)28(3,4)22-16-18-30(32,6)20-22;;;/h7-14,21-22,33H,15-20H2,1-6H3;2*1H3;/q-1;;;+1.
What are the key properties of 2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 530.73 g/mol, XLogP of 8.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-dimethylalumanyloxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)phenoxy]phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 177485542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).