2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane

C32H48O2S — CID 58409854

IUPAC2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane
SMILESCC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CC/C=C(\C)COC1CCCCO1)Sc1ccccc1
InChIInChI=1S/C32H48O2S/c1-6-14-26(2)15-12-16-27(3)23-31(35-30-19-8-7-9-20-30)24-28(4)17-13-18-29(5)25-34-32-21-10-11-22-33-32/h7-9,14,16,18-20,24,31-32H,6,10-13,15,17,21-23,25H2,1-5H3/b26-14+,27-16+,28-24+,29-18+
InChIKeyUAKBIRUAUZYFAK-CREBQQLFSA-N
MW496.80 g/mol
LogP9.84
Rot. Bonds15

About 2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane

2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane (PubChem CID 58409854) has the molecular formula C32H48O2S and a molecular weight of 496.80 g/mol. Its IUPAC name is 2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane.

Molecular Properties

Compound Name2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane
PubChem CID58409854
Molecular FormulaC32H48O2S
Molecular Weight496.80 g/mol
Exact Mass496.34
IUPAC Name2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane
SMILESCC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CC/C=C(\C)COC1CCCCO1)Sc1ccccc1
InChIInChI=1S/C32H48O2S/c1-6-14-26(2)15-12-16-27(3)23-31(35-30-19-8-7-9-20-30)24-28(4)17-13-18-29(5)25-34-32-21-10-11-22-33-32/h7-9,14,16,18-20,24,31-32H,6,10-13,15,17,21-23,25H2,1-5H3/b26-14+,27-16+,28-24+,29-18+
InChIKeyUAKBIRUAUZYFAK-CREBQQLFSA-N
XLogP9.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane?
The IUPAC name of 2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane (CID 58409854) is 2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane.
What is the SMILES notation for 2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane?
The canonical SMILES for 2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane is CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CC/C=C(\C)COC1CCCCO1)Sc1ccccc1.
What is the InChIKey of 2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane?
The InChIKey is UAKBIRUAUZYFAK-CREBQQLFSA-N. The full InChI is InChI=1S/C32H48O2S/c1-6-14-26(2)15-12-16-27(3)23-31(35-30-19-8-7-9-20-30)24-28(4)17-13-18-29(5)25-34-32-21-10-11-22-33-32/h7-9,14,16,18-20,24,31-32H,6,10-13,15,17,21-23,25H2,1-5H3/b26-14+,27-16+,28-24+,29-18+.
What are the key properties of 2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane?
2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane has a molecular weight of 496.80 g/mol, XLogP of 9.84, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane is sourced from PubChem (CID 58409854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).