[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate

C12H17NO6S — CID 10470226

IUPAC[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=S)N[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C12H17NO6S/c1-5(14)15-4-6-8-7(13-11(20)16-6)9-10(17-8)19-12(2,3)18-9/h6-10H,4H2,1-3H3,(H,13,20)/t6-,7+,8-,9-,10-/m1/s1
InChIKeyFVRGKAGEIVOJER-JDDHQFAOSA-N
MW303.34 g/mol
LogP0.07
Rot. Bonds2

About [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate

[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate (PubChem CID 10470226) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate
PubChem CID10470226
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=S)N[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C12H17NO6S/c1-5(14)15-4-6-8-7(13-11(20)16-6)9-10(17-8)19-12(2,3)18-9/h6-10H,4H2,1-3H3,(H,13,20)/t6-,7+,8-,9-,10-/m1/s1
InChIKeyFVRGKAGEIVOJER-JDDHQFAOSA-N
XLogP0.07
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate?
The IUPAC name of [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate (CID 10470226) is [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate?
The canonical SMILES for [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate is CC(=O)OC[C@H]1OC(=S)N[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21.
What is the InChIKey of [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate?
The InChIKey is FVRGKAGEIVOJER-JDDHQFAOSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-5(14)15-4-6-8-7(13-11(20)16-6)9-10(17-8)19-12(2,3)18-9/h6-10H,4H2,1-3H3,(H,13,20)/t6-,7+,8-,9-,10-/m1/s1.
What are the key properties of [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate?
[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate has a molecular weight of 303.34 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate is sourced from PubChem (CID 10470226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).