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

C19H34O7S — CID 90013927

IUPAC2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H34O7S/c1-27(20,21)26-9-7-24-5-3-22-2-4-23-6-8-25-19-13-16-10-17(14-19)12-18(11-16)15-19/h16-18H,2-15H2,1H3
InChIKeyVCFDJYVLMYQIGJ-UHFFFAOYSA-N
MW406.54 g/mol
LogP2.00
Rot. Bonds14

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

2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 90013927) has the molecular formula C19H34O7S and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID90013927
Molecular FormulaC19H34O7S
Molecular Weight406.54 g/mol
Exact Mass406.20
IUPAC Name2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H34O7S/c1-27(20,21)26-9-7-24-5-3-22-2-4-23-6-8-25-19-13-16-10-17(14-19)12-18(11-16)15-19/h16-18H,2-15H2,1H3
InChIKeyVCFDJYVLMYQIGJ-UHFFFAOYSA-N
XLogP2.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(2-(2-(Adamantan-1-yl)ethoxy)ethoxy)ethyl methanesulfonate
CID 90013517
14-(Adamantan-1-yloxy)-3,6,9,12-tetraoxatetradecyl methanesulfonate
CID 90013659
17-(Adamantan-1-yloxy)-3,6,9,12,15-pentaoxaheptadecyl methanesulfonate
CID 90013877
1-[2-[2-[2-[2-(2-Ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]adamantane
CID 90014470
1-[2-[2-(2-Propoxyethoxy)ethoxy]ethoxy]adamantane
CID 118048141
2-[2-[2-[2-[2-[2-[(3,7-Dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 123432599
2-[2-[2-[2-[2-[(3,7-Dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 123847090
2-(1-Adamantyloxy)ethanesulfonate
CID 140797864
2-[2-[2-(1-Adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate
CID 146598433
1-[2-[2-(1-Adamantyloxy)ethoxy]ethoxy]ethyl methanesulfonate
CID 146599784
2-(1-Adamantyloxy)ethyl methanesulfonate
CID 153988702
1-(1-Adamantyloxy)-2-cyclohexylethanesulfonate
CID 156663602

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (CID 90013927) is 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is VCFDJYVLMYQIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O7S/c1-27(20,21)26-9-7-24-5-3-22-2-4-23-6-8-25-19-13-16-10-17(14-19)12-18(11-16)15-19/h16-18H,2-15H2,1H3.
What are the key properties of 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 406.54 g/mol, XLogP of 2.00, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 90013927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).