[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium

C33H33O5S+ — CID 140655491

IUPAC[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium
SMILESO=C(CC1COC2(OC1=O)C1CC3CC(C1)CC2C3)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33O5S/c34-31(20-24-21-36-33(38-32(24)35)25-16-22-15-23(18-25)19-26(33)17-22)37-27-11-13-30(14-12-27)39(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-14,22-26H,15-21H2/q+1
InChIKeySVPNPAZBCVIDDC-UHFFFAOYSA-N
MW541.69 g/mol
LogP6.42
Rot. Bonds6

About [4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium

[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium (PubChem CID 140655491) has the molecular formula C33H33O5S+ and a molecular weight of 541.69 g/mol. Its IUPAC name is [4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium
PubChem CID140655491
Molecular FormulaC33H33O5S+
Molecular Weight541.69 g/mol
Exact Mass541.20
IUPAC Name[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium
SMILESO=C(CC1COC2(OC1=O)C1CC3CC(C1)CC2C3)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33O5S/c34-31(20-24-21-36-33(38-32(24)35)25-16-22-15-23(18-25)19-26(33)17-22)37-27-11-13-30(14-12-27)39(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-14,22-26H,15-21H2/q+1
InChIKeySVPNPAZBCVIDDC-UHFFFAOYSA-N
XLogP6.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide
CID 162249235
[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 140655485
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 164747400
[4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium
CID 159906477
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 154609833
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021497
[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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium (CID 140655491) is [4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium is O=C(CC1COC2(OC1=O)C1CC3CC(C1)CC2C3)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium?
The InChIKey is SVPNPAZBCVIDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33O5S/c34-31(20-24-21-36-33(38-32(24)35)25-16-22-15-23(18-25)19-26(33)17-22)37-27-11-13-30(14-12-27)39(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-14,22-26H,15-21H2/q+1.
What are the key properties of [4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium?
[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium has a molecular weight of 541.69 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 140655491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).