[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium

C34H35O6S+ — CID 140655485

IUPAC[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC1OC2(OC1=O)C1CC3CC(C1)CC2C3
InChIInChI=1S/C34H35O6S/c35-32(37-16-15-31-33(36)40-34(39-31)25-18-23-17-24(20-25)21-26(34)19-23)22-38-27-11-13-30(14-12-27)41(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-14,23-26,31H,15-22H2/q+1
InChIKeyPBGDQGTZCVEWMW-UHFFFAOYSA-N
MW571.72 g/mol
LogP6.19
Rot. Bonds9

About [4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium

[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium (PubChem CID 140655485) has the molecular formula C34H35O6S+ and a molecular weight of 571.72 g/mol. Its IUPAC name is [4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium
PubChem CID140655485
Molecular FormulaC34H35O6S+
Molecular Weight571.72 g/mol
Exact Mass571.21
IUPAC Name[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC1OC2(OC1=O)C1CC3CC(C1)CC2C3
InChIInChI=1S/C34H35O6S/c35-32(37-16-15-31-33(36)40-34(39-31)25-18-23-17-24(20-25)21-26(34)19-23)22-38-27-11-13-30(14-12-27)41(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-14,23-26,31H,15-22H2/q+1
InChIKeyPBGDQGTZCVEWMW-UHFFFAOYSA-N
XLogP6.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 140655484
[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium
CID 140655491
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021497
[4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 154609833
[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 156684081
[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
CID 167625469
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
CID 58108100
[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021523
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium (CID 140655485) is [4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC1OC2(OC1=O)C1CC3CC(C1)CC2C3.
What is the InChIKey of [4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is PBGDQGTZCVEWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35O6S/c35-32(37-16-15-31-33(36)40-34(39-31)25-18-23-17-24(20-25)21-26(34)19-23)22-38-27-11-13-30(14-12-27)41(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-14,23-26,31H,15-22H2/q+1.
What are the key properties of [4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium?
[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 571.72 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 140655485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).