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

C14H19NO7S — CID 10427657

IUPAC[(1S,2R,6R,8S,9R)-12-acetyl-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(C)=O)[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C14H19NO7S/c1-6(16)15-9-10(8(19-13(15)23)5-18-7(2)17)20-12-11(9)21-14(3,4)22-12/h8-12H,5H2,1-4H3/t8-,9+,10-,11-,12-/m1/s1
InChIKeyTUHYACVEVKLHEQ-IYKVGLELSA-N
MW345.37 g/mol
LogP0.33
Rot. Bonds2

About [(1S,2R,6R,8S,9R)-12-acetyl-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)-12-acetyl-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate (PubChem CID 10427657) has the molecular formula C14H19NO7S and a molecular weight of 345.37 g/mol. Its IUPAC name is [(1S,2R,6R,8S,9R)-12-acetyl-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)-12-acetyl-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate
PubChem CID10427657
Molecular FormulaC14H19NO7S
Molecular Weight345.37 g/mol
Exact Mass345.09
IUPAC Name[(1S,2R,6R,8S,9R)-12-acetyl-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(C)=O)[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C14H19NO7S/c1-6(16)15-9-10(8(19-13(15)23)5-18-7(2)17)20-12-11(9)21-14(3,4)22-12/h8-12H,5H2,1-4H3/t8-,9+,10-,11-,12-/m1/s1
InChIKeyTUHYACVEVKLHEQ-IYKVGLELSA-N
XLogP0.33
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10609479
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 88884433
[(5R)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 46208385
[(3aR,4S,6R,6aR)-4-chloro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521843
[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11052681
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate
CID 91691864
[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 134972340
[(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 53377371

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8S,9R)-12-acetyl-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)-12-acetyl-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate (CID 10427657) is [(1S,2R,6R,8S,9R)-12-acetyl-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)-12-acetyl-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)-12-acetyl-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(C)=O)[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)-12-acetyl-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 TUHYACVEVKLHEQ-IYKVGLELSA-N. The full InChI is InChI=1S/C14H19NO7S/c1-6(16)15-9-10(8(19-13(15)23)5-18-7(2)17)20-12-11(9)21-14(3,4)22-12/h8-12H,5H2,1-4H3/t8-,9+,10-,11-,12-/m1/s1.
What are the key properties of [(1S,2R,6R,8S,9R)-12-acetyl-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)-12-acetyl-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 345.37 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8S,9R)-12-acetyl-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 10427657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).