[(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium

C33H39O3S+ — CID 177088675

IUPAC[(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium
SMILESC=C(/C=C(C)\C(=C\C)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C33H39O3S/c1-5-31(35-22-32(34)36-33(4)27-18-25-17-26(20-27)21-28(33)19-25)23(2)16-24(3)37(29-12-8-6-9-13-29)30-14-10-7-11-15-30/h5-16,25-28H,3,17-22H2,1-2,4H3/q+1/b23-16-,31-5-
InChIKeyPTVTYFOFPMGCMP-YRBTZPNGSA-N
MW515.74 g/mol
LogP7.86
Rot. Bonds9

About [(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium

[(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium (PubChem CID 177088675) has the molecular formula C33H39O3S+ and a molecular weight of 515.74 g/mol. Its IUPAC name is [(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium.

Molecular Properties

Compound Name[(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium
PubChem CID177088675
Molecular FormulaC33H39O3S+
Molecular Weight515.74 g/mol
Exact Mass515.26
IUPAC Name[(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium
SMILESC=C(/C=C(C)\C(=C\C)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C33H39O3S/c1-5-31(35-22-32(34)36-33(4)27-18-25-17-26(20-27)21-28(33)19-25)23(2)16-24(3)37(29-12-8-6-9-13-29)30-14-10-7-11-15-30/h5-16,25-28H,3,17-22H2,1-2,4H3/q+1/b23-16-,31-5-
InChIKeyPTVTYFOFPMGCMP-YRBTZPNGSA-N
XLogP7.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium?
The IUPAC name of [(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium (CID 177088675) is [(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium.
What is the SMILES notation for [(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium?
The canonical SMILES for [(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium is C=C(/C=C(C)\C(=C\C)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium?
The InChIKey is PTVTYFOFPMGCMP-YRBTZPNGSA-N. The full InChI is InChI=1S/C33H39O3S/c1-5-31(35-22-32(34)36-33(4)27-18-25-17-26(20-27)21-28(33)19-25)23(2)16-24(3)37(29-12-8-6-9-13-29)30-14-10-7-11-15-30/h5-16,25-28H,3,17-22H2,1-2,4H3/q+1/b23-16-,31-5-.
What are the key properties of [(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium?
[(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium has a molecular weight of 515.74 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium is sourced from PubChem (CID 177088675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).