[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

C25H39NO16S2 — CID 100969678

IUPAC[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCOC(OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O)[C@@H](CSC#N)OS(=O)(=O)O
InChIInChI=1S/C25H39NO16S2/c1-12(27)34-9-14-17-19(40-24(3,4)38-17)20(35-13(2)28)23(36-14)37-16(15(10-43-11-26)42-44(29,30)31)18-21(22(32-7)33-8)41-25(5,6)39-18/h14-23H,9-10H2,1-8H3,(H,29,30,31)/t14-,15-,16-,17+,18+,19+,20-,21-,23+/m1/s1
InChIKeyADYUJLJHEBVUBG-YYKNROCOSA-N
MW673.71 g/mol
LogP0.65
Rot. Bonds14

About [(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (PubChem CID 100969678) has the molecular formula C25H39NO16S2 and a molecular weight of 673.71 g/mol. Its IUPAC name is [(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
PubChem CID100969678
Molecular FormulaC25H39NO16S2
Molecular Weight673.71 g/mol
Exact Mass673.17
IUPAC Name[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCOC(OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O)[C@@H](CSC#N)OS(=O)(=O)O
InChIInChI=1S/C25H39NO16S2/c1-12(27)34-9-14-17-19(40-24(3,4)38-17)20(35-13(2)28)23(36-14)37-16(15(10-43-11-26)42-44(29,30)31)18-21(22(32-7)33-8)41-25(5,6)39-18/h14-23H,9-10H2,1-8H3,(H,29,30,31)/t14-,15-,16-,17+,18+,19+,20-,21-,23+/m1/s1
InChIKeyADYUJLJHEBVUBG-YYKNROCOSA-N
XLogP0.65
TPSA213.83 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.71
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate with MolForge

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Related Compounds

[(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
[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 163339385
[(3aS,4R,6S,7R,7aR)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl propanoate
CID 67495133
[(3aS,4R,7R,7aS)-7-acetyloxy-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 101138668
[(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
[(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
(2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid
CID 177431196
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S,5R)-5-[(4S,5R)-2,2-dimethyl-5-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 59022340
[(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
CID 101152772
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(1S,2R,6R,8R,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 11103896
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 161274867
[(3R,6R)-4,5-diacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134972278

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The IUPAC name of [(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (CID 100969678) is [(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The canonical SMILES for [(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is COC(OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O)[C@@H](CSC#N)OS(=O)(=O)O.
What is the InChIKey of [(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The InChIKey is ADYUJLJHEBVUBG-YYKNROCOSA-N. The full InChI is InChI=1S/C25H39NO16S2/c1-12(27)34-9-14-17-19(40-24(3,4)38-17)20(35-13(2)28)23(36-14)37-16(15(10-43-11-26)42-44(29,30)31)18-21(22(32-7)33-8)41-25(5,6)39-18/h14-23H,9-10H2,1-8H3,(H,29,30,31)/t14-,15-,16-,17+,18+,19+,20-,21-,23+/m1/s1.
What are the key properties of [(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate has a molecular weight of 673.71 g/mol, XLogP of 0.65, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-[(1S,2S)-1-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-sulfooxy-3-thiocyanatopropoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is sourced from PubChem (CID 100969678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).