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

C35H43O5S+ — CID 140663483

IUPAC[(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium
SMILESC=C/C=C(\C=C)[S+](C(=C)/C=C(C)\C(=C\C)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C35H43O5S/c1-7-13-30(8-2)41(31-14-11-10-12-15-31)25(5)16-24(4)32(9-3)38-22-33(36)39-23-34(37)40-35(6)28-18-26-17-27(20-28)21-29(35)19-26/h7-16,26-29H,1-2,5,17-23H2,3-4,6H3/q+1/b24-16-,30-13+,32-9-
InChIKeyJRLBJZNWWVGADH-IENSBCSCSA-N
MW575.79 g/mol
LogP7.60
Rot. Bonds13

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

[(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium (PubChem CID 140663483) has the molecular formula C35H43O5S+ and a molecular weight of 575.79 g/mol. Its IUPAC name is [(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium.

Molecular Properties

Compound Name[(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium
PubChem CID140663483
Molecular FormulaC35H43O5S+
Molecular Weight575.79 g/mol
Exact Mass575.28
IUPAC Name[(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium
SMILESC=C/C=C(\C=C)[S+](C(=C)/C=C(C)\C(=C\C)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C35H43O5S/c1-7-13-30(8-2)41(31-14-11-10-12-15-31)25(5)16-24(4)32(9-3)38-22-33(36)39-23-34(37)40-35(6)28-18-26-17-27(20-28)21-29(35)19-26/h7-16,26-29H,1-2,5,17-23H2,3-4,6H3/q+1/b24-16-,30-13+,32-9-
InChIKeyJRLBJZNWWVGADH-IENSBCSCSA-N
XLogP7.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
CID 158681370
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
CID 159420645
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)
CID 160828727
[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
CID 162248696
1,1-Difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 161268252
[(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium
CID 58520285
[4-[2-(1-Adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium
CID 140610087
[(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium
CID 140652537
[4-Methoxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]-diphenylsulfanium
CID 153984170
Diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium
CID 163636977
[4-[2-(1-Adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium
CID 163748670
[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate
CID 163845124

Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium?
The IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium (CID 140663483) is [(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium.
What is the SMILES notation for [(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium?
The canonical SMILES for [(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium is C=C/C=C(\C=C)[S+](C(=C)/C=C(C)\C(=C\C)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)c1ccccc1.
What is the InChIKey of [(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium?
The InChIKey is JRLBJZNWWVGADH-IENSBCSCSA-N. The full InChI is InChI=1S/C35H43O5S/c1-7-13-30(8-2)41(31-14-11-10-12-15-31)25(5)16-24(4)32(9-3)38-22-33(36)39-23-34(37)40-35(6)28-18-26-17-27(20-28)21-29(35)19-26/h7-16,26-29H,1-2,5,17-23H2,3-4,6H3/q+1/b24-16-,30-13+,32-9-.
What are the key properties of [(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium?
[(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium has a molecular weight of 575.79 g/mol, XLogP of 7.60, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium is sourced from PubChem (CID 140663483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).