3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene

C40H68OS — CID 155697762

IUPAC3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene
SMILESC/C=C(\C=C(/CCO/C(=C\C(=C/S12C=C(C=C(C(C)(C)C)C1)C(C)(C)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C40H68OS/c1-19-29(35(2,3)4)22-30(36(5,6)7)20-21-41-34(39(14,15)16)24-32(38(11,12)13)26-42-25-31(37(8,9)10)23-33(27-42)40(17,18)28-42/h19,22-24,26-27H,20-21,25,28H2,1-18H3/b29-19+,30-22+,32-26+,34-24-
InChIKeyWBBMZWSVDOQSBC-YAHOHCJPSA-N
MW597.05 g/mol
LogP12.93
Rot. Bonds7

About 3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene

3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene (PubChem CID 155697762) has the molecular formula C40H68OS and a molecular weight of 597.05 g/mol. Its IUPAC name is 3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene.

Molecular Properties

Compound Name3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene
PubChem CID155697762
Molecular FormulaC40H68OS
Molecular Weight597.05 g/mol
Exact Mass596.50
IUPAC Name3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene
SMILESC/C=C(\C=C(/CCO/C(=C\C(=C/S12C=C(C=C(C(C)(C)C)C1)C(C)(C)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C40H68OS/c1-19-29(35(2,3)4)22-30(36(5,6)7)20-21-41-34(39(14,15)16)24-32(38(11,12)13)26-42-25-31(37(8,9)10)23-33(27-42)40(17,18)28-42/h19,22-24,26-27H,20-21,25,28H2,1-18H3/b29-19+,30-22+,32-26+,34-24-
InChIKeyWBBMZWSVDOQSBC-YAHOHCJPSA-N
XLogP12.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.05
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene with MolForge

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Related Compounds

(Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene
CID 142070083
CID 155697761
CID 155697761

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene?
The IUPAC name of 3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene (CID 155697762) is 3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene.
What is the SMILES notation for 3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene?
The canonical SMILES for 3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene is C/C=C(\C=C(/CCO/C(=C\C(=C/S12C=C(C=C(C(C)(C)C)C1)C(C)(C)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene?
The InChIKey is WBBMZWSVDOQSBC-YAHOHCJPSA-N. The full InChI is InChI=1S/C40H68OS/c1-19-29(35(2,3)4)22-30(36(5,6)7)20-21-41-34(39(14,15)16)24-32(38(11,12)13)26-42-25-31(37(8,9)10)23-33(27-42)40(17,18)28-42/h19,22-24,26-27H,20-21,25,28H2,1-18H3/b29-19+,30-22+,32-26+,34-24-.
What are the key properties of 3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene?
3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene has a molecular weight of 597.05 g/mol, XLogP of 12.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1λ4-thiabicyclo[3.2.1]octa-3,5(8)-diene is sourced from PubChem (CID 155697762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).