[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate

C12H16N2O10S2 — CID 10501815

IUPAC[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate
SMILESCC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)n2ccnc2)O1
InChIInChI=1S/C12H16N2O10S2/c1-11(2)21-10-9-8(22-26(17,18)23-9)5-19-12(10,24-11)6-20-25(15,16)14-4-3-13-7-14/h3-4,7-10H,5-6H2,1-2H3/t8-,9-,10+,12+/m1/s1
InChIKeySTSHTNULLPBLGV-SVDPJWKOSA-N
MW412.40 g/mol
LogP-1.10
Rot. Bonds4

About [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate

[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate (PubChem CID 10501815) has the molecular formula C12H16N2O10S2 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate.

Molecular Properties

Compound Name[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate
PubChem CID10501815
Molecular FormulaC12H16N2O10S2
Molecular Weight412.40 g/mol
Exact Mass412.02
IUPAC Name[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate
SMILESCC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)n2ccnc2)O1
InChIInChI=1S/C12H16N2O10S2/c1-11(2)21-10-9-8(22-26(17,18)23-9)5-19-12(10,24-11)6-20-25(15,16)14-4-3-13-7-14/h3-4,7-10H,5-6H2,1-2H3/t8-,9-,10+,12+/m1/s1
InChIKeySTSHTNULLPBLGV-SVDPJWKOSA-N
XLogP-1.10
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate?
The IUPAC name of [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate (CID 10501815) is [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate.
What is the SMILES notation for [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate?
The canonical SMILES for [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate is CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)n2ccnc2)O1.
What is the InChIKey of [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate?
The InChIKey is STSHTNULLPBLGV-SVDPJWKOSA-N. The full InChI is InChI=1S/C12H16N2O10S2/c1-11(2)21-10-9-8(22-26(17,18)23-9)5-19-12(10,24-11)6-20-25(15,16)14-4-3-13-7-14/h3-4,7-10H,5-6H2,1-2H3/t8-,9-,10+,12+/m1/s1.
What are the key properties of [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate?
[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate has a molecular weight of 412.40 g/mol, XLogP of -1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate is sourced from PubChem (CID 10501815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).