2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol

C46H76O4 — CID 101261637

IUPAC2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol
SMILESCCCCCCC1CCCCCCCCCc2cc(OC)c(cc2O)C(CCCCCC)CCCCCCCCCc2cc(OC)c1cc2O
InChIInChI=1S/C46H76O4/c1-5-7-9-21-27-37-29-23-17-13-11-15-19-26-32-40-34-46(50-4)42(36-44(40)48)38(28-22-10-8-6-2)30-24-18-14-12-16-20-25-31-39-33-45(49-3)41(37)35-43(39)47/h33-38,47-48H,5-32H2,1-4H3
InChIKeyXIIUMFIBWGSAFF-UHFFFAOYSA-N
MW693.11 g/mol
LogP14.26
Rot. Bonds12

About 2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol

2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol (PubChem CID 101261637) has the molecular formula C46H76O4 and a molecular weight of 693.11 g/mol. Its IUPAC name is 2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol.

Molecular Properties

Compound Name2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol
PubChem CID101261637
Molecular FormulaC46H76O4
Molecular Weight693.11 g/mol
Exact Mass692.57
IUPAC Name2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol
SMILESCCCCCCC1CCCCCCCCCc2cc(OC)c(cc2O)C(CCCCCC)CCCCCCCCCc2cc(OC)c1cc2O
InChIInChI=1S/C46H76O4/c1-5-7-9-21-27-37-29-23-17-13-11-15-19-26-32-40-34-46(50-4)42(36-44(40)48)38(28-22-10-8-6-2)30-24-18-14-12-16-20-25-31-39-33-45(49-3)41(37)35-43(39)47/h33-38,47-48H,5-32H2,1-4H3
InChIKeyXIIUMFIBWGSAFF-UHFFFAOYSA-N
XLogP14.26
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.11
LogP ≤ 514.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol?
The IUPAC name of 2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol (CID 101261637) is 2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol.
What is the SMILES notation for 2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol?
The canonical SMILES for 2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol is CCCCCCC1CCCCCCCCCc2cc(OC)c(cc2O)C(CCCCCC)CCCCCCCCCc2cc(OC)c1cc2O.
What is the InChIKey of 2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol?
The InChIKey is XIIUMFIBWGSAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76O4/c1-5-7-9-21-27-37-29-23-17-13-11-15-19-26-32-40-34-46(50-4)42(36-44(40)48)38(28-22-10-8-6-2)30-24-18-14-12-16-20-25-31-39-33-45(49-3)41(37)35-43(39)47/h33-38,47-48H,5-32H2,1-4H3.
What are the key properties of 2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol?
2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol has a molecular weight of 693.11 g/mol, XLogP of 14.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol is sourced from PubChem (CID 101261637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).