(3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium

C31H35O3S+ — CID 161138793

IUPAC(3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium
SMILESCC(=O)OCC12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H20O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(14)16-8-12-3-10-2-11(4-12)6-13(15,5-10)7-12/h1-15H;10-11,15H,2-8H2,1H3/q+1;
InChIKeyUNDQQHOERWXOTP-UHFFFAOYSA-N
MW487.69 g/mol
LogP6.66
Rot. Bonds5

About (3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium

(3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium (PubChem CID 161138793) has the molecular formula C31H35O3S+ and a molecular weight of 487.69 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium
PubChem CID161138793
Molecular FormulaC31H35O3S+
Molecular Weight487.69 g/mol
Exact Mass487.23
IUPAC Name(3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium
SMILESCC(=O)OCC12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H20O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(14)16-8-12-3-10-2-11(4-12)6-13(15,5-10)7-12/h1-15H;10-11,15H,2-8H2,1H3/q+1;
InChIKeyUNDQQHOERWXOTP-UHFFFAOYSA-N
XLogP6.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium (CID 161138793) is (3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium.
What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium is CC(=O)OCC12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium?
The InChIKey is UNDQQHOERWXOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C13H20O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(14)16-8-12-3-10-2-11(4-12)6-13(15,5-10)7-12/h1-15H;10-11,15H,2-8H2,1H3/q+1;.
What are the key properties of (3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium?
(3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium has a molecular weight of 487.69 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium is sourced from PubChem (CID 161138793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).