2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate

C17H28O7S — CID 123336111

IUPAC2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate
SMILESCC1C(CCOS(C)(=O)=O)OC2OC3(C)CCC4CCCC1C42OO3
InChIInChI=1S/C17H28O7S/c1-11-13-6-4-5-12-7-9-16(2)22-15(17(12,13)24-23-16)21-14(11)8-10-20-25(3,18)19/h11-15H,4-10H2,1-3H3
InChIKeyWBNBSJJLIWIJRN-UHFFFAOYSA-N
MW376.47 g/mol
LogP2.36
Rot. Bonds4

About 2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate

2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate (PubChem CID 123336111) has the molecular formula C17H28O7S and a molecular weight of 376.47 g/mol. Its IUPAC name is 2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate
PubChem CID123336111
Molecular FormulaC17H28O7S
Molecular Weight376.47 g/mol
Exact Mass376.16
IUPAC Name2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate
SMILESCC1C(CCOS(C)(=O)=O)OC2OC3(C)CCC4CCCC1C42OO3
InChIInChI=1S/C17H28O7S/c1-11-13-6-4-5-12-7-9-16(2)22-15(17(12,13)24-23-16)21-14(11)8-10-20-25(3,18)19/h11-15H,4-10H2,1-3H3
InChIKeyWBNBSJJLIWIJRN-UHFFFAOYSA-N
XLogP2.36
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', '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-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate?
The IUPAC name of 2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate (CID 123336111) is 2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate is CC1C(CCOS(C)(=O)=O)OC2OC3(C)CCC4CCCC1C42OO3.
What is the InChIKey of 2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate?
The InChIKey is WBNBSJJLIWIJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O7S/c1-11-13-6-4-5-12-7-9-16(2)22-15(17(12,13)24-23-16)21-14(11)8-10-20-25(3,18)19/h11-15H,4-10H2,1-3H3.
What are the key properties of 2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate?
2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate has a molecular weight of 376.47 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)ethyl methanesulfonate is sourced from PubChem (CID 123336111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).