2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene

C62H106O4 — CID 130290886

IUPAC2,3,8,9-tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene
SMILESCCCCCCCCCCCCOC1=C(C2=CC=C3C4=C(CCC1=C24)C(=C3OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C62H106O4/c1-5-9-13-17-21-25-29-33-37-41-49-63-59-53-45-46-55-58-56(48-47-54(57(53)58)60(59)64-50-42-38-34-30-26-22-18-14-10-6-2)62(66-52-44-40-36-32-28-24-20-16-12-8-4)61(55)65-51-43-39-35-31-27-23-19-15-11-7-3/h45-46H,5-44,47-52H2,1-4H3
InChIKeyPARNVBYJJZXTMN-UHFFFAOYSA-N
MW915.50 g/mol
LogP22.80
Rot. Bonds48

About 2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene

2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene (PubChem CID 130290886) has the molecular formula C62H106O4 and a molecular weight of 915.50 g/mol. Its IUPAC name is 2,3,8,9-tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene.

Molecular Properties

Compound Name2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene
PubChem CID130290886
Molecular FormulaC62H106O4
Molecular Weight915.50 g/mol
Exact Mass914.81
IUPAC Name2,3,8,9-tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene
SMILESCCCCCCCCCCCCOC1=C(C2=CC=C3C4=C(CCC1=C24)C(=C3OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C62H106O4/c1-5-9-13-17-21-25-29-33-37-41-49-63-59-53-45-46-55-58-56(48-47-54(57(53)58)60(59)64-50-42-38-34-30-26-22-18-14-10-6-2)62(66-52-44-40-36-32-28-24-20-16-12-8-4)61(55)65-51-43-39-35-31-27-23-19-15-11-7-3/h45-46H,5-44,47-52H2,1-4H3
InChIKeyPARNVBYJJZXTMN-UHFFFAOYSA-N
XLogP22.80
TPSA36.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms66
Complexity1360

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.50
LogP ≤ 522.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene?
The IUPAC name of 2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene (CID 130290886) is 2,3,8,9-tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene.
What is the SMILES notation for 2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene?
The canonical SMILES for 2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene is CCCCCCCCCCCCOC1=C(C2=CC=C3C4=C(CCC1=C24)C(=C3OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCCCCCCCCCCCC.
What is the InChIKey of 2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene?
The InChIKey is PARNVBYJJZXTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H106O4/c1-5-9-13-17-21-25-29-33-37-41-49-63-59-53-45-46-55-58-56(48-47-54(57(53)58)60(59)64-50-42-38-34-30-26-22-18-14-10-6-2)62(66-52-44-40-36-32-28-24-20-16-12-8-4)61(55)65-51-43-39-35-31-27-23-19-15-11-7-3/h45-46H,5-44,47-52H2,1-4H3.
What are the key properties of 2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene?
2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene has a molecular weight of 915.50 g/mol, XLogP of 22.80, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,9-Tetradodecoxytetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14)-hexaene is sourced from PubChem (CID 130290886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).