[4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium

C64H66O8S4+2 — CID 158023792

IUPAC[4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2
InChIInChI=1S/C32H33O5S.C32H33O3S3/c33-30(37-31-19-23-17-24(20-31)32(25(18-23)21-31)35-15-16-36-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28;33-30(35-31-19-23-17-24(20-31)32(25(18-23)21-31)36-15-16-37-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h2*1-14,23-25H,15-22H2/q2*+1
InChIKeyFGJGJGLYWDXVRM-UHFFFAOYSA-N
MW1091.49 g/mol
LogP13.48
Rot. Bonds14

About [4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium

[4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium (PubChem CID 158023792) has the molecular formula C64H66O8S4+2 and a molecular weight of 1091.49 g/mol. Its IUPAC name is [4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
PubChem CID158023792
Molecular FormulaC64H66O8S4+2
Molecular Weight1091.49 g/mol
Exact Mass1090.36
IUPAC Name[4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2
InChIInChI=1S/C32H33O5S.C32H33O3S3/c33-30(37-31-19-23-17-24(20-31)32(25(18-23)21-31)35-15-16-36-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28;33-30(35-31-19-23-17-24(20-31)32(25(18-23)21-31)36-15-16-37-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h2*1-14,23-25H,15-22H2/q2*+1
InChIKeyFGJGJGLYWDXVRM-UHFFFAOYSA-N
XLogP13.48
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.49
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium (CID 158023792) is [4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.
What is the InChIKey of [4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium?
The InChIKey is FGJGJGLYWDXVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33O5S.C32H33O3S3/c33-30(37-31-19-23-17-24(20-31)32(25(18-23)21-31)35-15-16-36-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28;33-30(35-31-19-23-17-24(20-31)32(25(18-23)21-31)36-15-16-37-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h2*1-14,23-25H,15-22H2/q2*+1.
What are the key properties of [4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium?
[4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium has a molecular weight of 1091.49 g/mol, XLogP of 13.48, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 158023792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).