2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium

C30H30O4S — CID 162266095

IUPAC2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium
SMILESO=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H16O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12/h1-15H;7-9H,1-6H2,(H,13,14)/q+1;/p-1
InChIKeyZZXPBBGDNLNWFR-UHFFFAOYSA-M
MW486.63 g/mol
LogP5.03
Rot. Bonds4

About 2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium

2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium (PubChem CID 162266095) has the molecular formula C30H30O4S and a molecular weight of 486.63 g/mol. Its IUPAC name is 2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium.

Molecular Properties

Compound Name2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium
PubChem CID162266095
Molecular FormulaC30H30O4S
Molecular Weight486.63 g/mol
Exact Mass486.19
IUPAC Name2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium
SMILESO=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H16O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12/h1-15H;7-9H,1-6H2,(H,13,14)/q+1;/p-1
InChIKeyZZXPBBGDNLNWFR-UHFFFAOYSA-M
XLogP5.03
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium?
The IUPAC name of 2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium (CID 162266095) is 2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium.
What is the SMILES notation for 2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium?
The canonical SMILES for 2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium is O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium?
The InChIKey is ZZXPBBGDNLNWFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C12H16O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12/h1-15H;7-9H,1-6H2,(H,13,14)/q+1;/p-1.
What are the key properties of 2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium?
2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium has a molecular weight of 486.63 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxy)-2-oxoacetate;triphenylsulfanium is sourced from PubChem (CID 162266095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).