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

C23H42O9S — CID 90013877

IUPAC2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H42O9S/c1-33(24,25)32-13-11-30-9-7-28-5-3-26-2-4-27-6-8-29-10-12-31-23-17-20-14-21(18-23)16-22(15-20)19-23/h20-22H,2-19H2,1H3
InChIKeyKSZXZDUXLNQQMC-UHFFFAOYSA-N
MW494.65 g/mol
LogP2.03
Rot. Bonds20

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

2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 90013877) has the molecular formula C23H42O9S and a molecular weight of 494.65 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID90013877
Molecular FormulaC23H42O9S
Molecular Weight494.65 g/mol
Exact Mass494.25
IUPAC Name2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H42O9S/c1-33(24,25)32-13-11-30-9-7-28-5-3-26-2-4-27-6-8-29-10-12-31-23-17-20-14-21(18-23)16-22(15-20)19-23/h20-22H,2-19H2,1H3
InChIKeyKSZXZDUXLNQQMC-UHFFFAOYSA-N
XLogP2.03
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (CID 90013877) is 2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCOCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is KSZXZDUXLNQQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O9S/c1-33(24,25)32-13-11-30-9-7-28-5-3-26-2-4-27-6-8-29-10-12-31-23-17-20-14-21(18-23)16-22(15-20)19-23/h20-22H,2-19H2,1H3.
What are the key properties of 2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 494.65 g/mol, XLogP of 2.03, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 90013877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).