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

C21H38O8S — CID 90013659

IUPAC2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H38O8S/c1-30(22,23)29-11-9-27-7-5-25-3-2-24-4-6-26-8-10-28-21-15-18-12-19(16-21)14-20(13-18)17-21/h18-20H,2-17H2,1H3
InChIKeyRGBRHLPFJSIWHZ-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.01
Rot. Bonds17

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

2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 90013659) has the molecular formula C21H38O8S and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID90013659
Molecular FormulaC21H38O8S
Molecular Weight450.59 g/mol
Exact Mass450.23
IUPAC Name2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H38O8S/c1-30(22,23)29-11-9-27-7-5-25-3-2-24-4-6-26-8-10-28-21-15-18-12-19(16-21)14-20(13-18)17-21/h18-20H,2-17H2,1H3
InChIKeyRGBRHLPFJSIWHZ-UHFFFAOYSA-N
XLogP2.01
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (CID 90013659) is 2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is RGBRHLPFJSIWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O8S/c1-30(22,23)29-11-9-27-7-5-25-3-2-24-4-6-26-8-10-28-21-15-18-12-19(16-21)14-20(13-18)17-21/h18-20H,2-17H2,1H3.
What are the key properties of 2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 450.59 g/mol, XLogP of 2.01, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 90013659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).