[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate

C10H17NO9S2 — CID 22859393

IUPAC[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
SMILESCC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CC[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C10H17NO9S2/c1-9(2)17-8-7-6(18-22(14,15)19-7)3-4-10(8,20-9)5-16-21(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1
InChIKeyMIVONOYHFHTRNM-ODXREFDESA-N
MW359.38 g/mol
LogP-1.08
Rot. Bonds3

About [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate

[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate (PubChem CID 22859393) has the molecular formula C10H17NO9S2 and a molecular weight of 359.38 g/mol. Its IUPAC name is [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
PubChem CID22859393
Molecular FormulaC10H17NO9S2
Molecular Weight359.38 g/mol
Exact Mass359.03
IUPAC Name[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
SMILESCC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CC[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C10H17NO9S2/c1-9(2)17-8-7-6(18-22(14,15)19-7)3-4-10(8,20-9)5-16-21(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1
InChIKeyMIVONOYHFHTRNM-ODXREFDESA-N
XLogP-1.08
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
The IUPAC name of [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate (CID 22859393) is [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
The canonical SMILES for [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate is CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CC[C@@]2(COS(N)(=O)=O)O1.
What is the InChIKey of [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
The InChIKey is MIVONOYHFHTRNM-ODXREFDESA-N. The full InChI is InChI=1S/C10H17NO9S2/c1-9(2)17-8-7-6(18-22(14,15)19-7)3-4-10(8,20-9)5-16-21(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1.
What are the key properties of [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate has a molecular weight of 359.38 g/mol, XLogP of -1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate is sourced from PubChem (CID 22859393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).