1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate

C17H30O6S — CID 146599784

IUPAC1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate
SMILESCC(OCCOCCOC12CC3CC(CC(C3)C1)C2)OS(C)(=O)=O
InChIInChI=1S/C17H30O6S/c1-13(23-24(2,18)19)21-5-3-20-4-6-22-17-10-14-7-15(11-17)9-16(8-14)12-17/h13-16H,3-12H2,1-2H3
InChIKeyFICSLQXGLMLIHY-UHFFFAOYSA-N
MW362.49 g/mol
LogP2.33
Rot. Bonds10

About 1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate

1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 146599784) has the molecular formula C17H30O6S and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID146599784
Molecular FormulaC17H30O6S
Molecular Weight362.49 g/mol
Exact Mass362.18
IUPAC Name1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate
SMILESCC(OCCOCCOC12CC3CC(CC(C3)C1)C2)OS(C)(=O)=O
InChIInChI=1S/C17H30O6S/c1-13(23-24(2,18)19)21-5-3-20-4-6-22-17-10-14-7-15(11-17)9-16(8-14)12-17/h13-16H,3-12H2,1-2H3
InChIKeyFICSLQXGLMLIHY-UHFFFAOYSA-N
XLogP2.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate (CID 146599784) is 1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate is CC(OCCOCCOC12CC3CC(CC(C3)C1)C2)OS(C)(=O)=O.
What is the InChIKey of 1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is FICSLQXGLMLIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6S/c1-13(23-24(2,18)19)21-5-3-20-4-6-22-17-10-14-7-15(11-17)9-16(8-14)12-17/h13-16H,3-12H2,1-2H3.
What are the key properties of 1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate?
1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 362.49 g/mol, XLogP of 2.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 146599784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).