ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate

C13H25NO8S — CID 142923351

IUPACethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
SMILESCC.CC1OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1
InChIInChI=1S/C11H19NO8S.C2H6/c1-6-17-7-4-15-11(5-16-21(12,13)14)9(8(7)18-6)19-10(2,3)20-11;1-2/h6-9H,4-5H2,1-3H3,(H2,12,13,14);1-2H3
InChIKeyJARNHABJSGRHSB-UHFFFAOYSA-N
MW355.41 g/mol
LogP0.24
Rot. Bonds3

About ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate

ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate (PubChem CID 142923351) has the molecular formula C13H25NO8S and a molecular weight of 355.41 g/mol. Its IUPAC name is ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate.

Molecular Properties

Compound Nameethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
PubChem CID142923351
Molecular FormulaC13H25NO8S
Molecular Weight355.41 g/mol
Exact Mass355.13
IUPAC Nameethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
SMILESCC.CC1OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1
InChIInChI=1S/C11H19NO8S.C2H6/c1-6-17-7-4-15-11(5-16-21(12,13)14)9(8(7)18-6)19-10(2,3)20-11;1-2/h6-9H,4-5H2,1-3H3,(H2,12,13,14);1-2H3
InChIKeyJARNHABJSGRHSB-UHFFFAOYSA-N
XLogP0.24
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 10498387
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;zinc
CID 87438940
[(1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxa-4-silatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
CID 10713205
[(6S,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 171035489
[11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 74603316
(11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate
CID 5331
[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
CID 10626041
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10872063
(1S,2R,6R,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 56846359
tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate
CID 10623153
CID 10574106
CID 10574106

Frequently Asked Questions

What is the IUPAC name of ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate?
The IUPAC name of ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate (CID 142923351) is ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate.
What is the SMILES notation for ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate?
The canonical SMILES for ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate is CC.CC1OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1.
What is the InChIKey of ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate?
The InChIKey is JARNHABJSGRHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO8S.C2H6/c1-6-17-7-4-15-11(5-16-21(12,13)14)9(8(7)18-6)19-10(2,3)20-11;1-2/h6-9H,4-5H2,1-3H3,(H2,12,13,14);1-2H3.
What are the key properties of ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate?
ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate has a molecular weight of 355.41 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate is sourced from PubChem (CID 142923351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).