(4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate

C11H18O10S — CID 166083315

IUPAC(4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate
SMILESCOC1OC2OC3C(COS(C)(=O)=O)OC(OC)OC3C2O1
InChIInChI=1S/C11H18O10S/c1-14-10-17-5(4-16-22(3,12)13)6-7(19-10)8-9(18-6)21-11(15-2)20-8/h5-11H,4H2,1-3H3
InChIKeyQXMFDVUFUQYDHR-UHFFFAOYSA-N
MW342.32 g/mol
LogP-1.25
Rot. Bonds5

About (4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate

(4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate (PubChem CID 166083315) has the molecular formula C11H18O10S and a molecular weight of 342.32 g/mol. Its IUPAC name is (4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate
PubChem CID166083315
Molecular FormulaC11H18O10S
Molecular Weight342.32 g/mol
Exact Mass342.06
IUPAC Name(4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate
SMILESCOC1OC2OC3C(COS(C)(=O)=O)OC(OC)OC3C2O1
InChIInChI=1S/C11H18O10S/c1-14-10-17-5(4-16-22(3,12)13)6-7(19-10)8-9(18-6)21-11(15-2)20-8/h5-11H,4H2,1-3H3
InChIKeyQXMFDVUFUQYDHR-UHFFFAOYSA-N
XLogP-1.25
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-[(2R,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]oxiran-2-yl]methyl methanesulfonate
CID 146032227
[(2S,3S)-3-[(2S,3S)-3-(methylsulfonyloxymethyl)oxiran-2-yl]oxiran-2-yl]methyl methanesulfonate
CID 135583340
9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 166083195
[(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate
CID 135488984
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate
CID 124915579
[(4R,5R)-2-methyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 10380299
[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl methanesulfonate
CID 101174302
heptasodium;[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,10,15,25,30,35-hexakis(sulfonatooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-20-yl]methyl sulfate
CID 11651140
[(4R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1,3,2-dioxathiolan-4-yl]methyl methanesulfonate
CID 98575301
[(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 101087874
[(2R)-6,7-diacetyloxy-2-methoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 71171228
[2-(methylsulfonyloxymethyl)cyclopentyl]methyl methanesulfonate
CID 57493581

Frequently Asked Questions

What is the IUPAC name of (4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate?
The IUPAC name of (4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate (CID 166083315) is (4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate.
What is the SMILES notation for (4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate?
The canonical SMILES for (4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate is COC1OC2OC3C(COS(C)(=O)=O)OC(OC)OC3C2O1.
What is the InChIKey of (4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate?
The InChIKey is QXMFDVUFUQYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O10S/c1-14-10-17-5(4-16-22(3,12)13)6-7(19-10)8-9(18-6)21-11(15-2)20-8/h5-11H,4H2,1-3H3.
What are the key properties of (4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate?
(4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate has a molecular weight of 342.32 g/mol, XLogP of -1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate is sourced from PubChem (CID 166083315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).