[3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate

C23H37N3O9S — CID 164887258

IUPAC[3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(NC(=S)N[C@H]2CCCC[C@@H]2N(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H37N3O9S/c1-12(27)31-11-18-19(32-13(2)28)20(33-14(3)29)21(34-15(4)30)22(35-18)25-23(36)24-16-9-7-8-10-17(16)26(5)6/h16-22H,7-11H2,1-6H3,(H2,24,25,36)/t16-,17-,18?,19?,20?,21?,22?/m0/s1
InChIKeyZMEBAEJTAVXJBS-AHMBWHQHSA-N
MW531.63 g/mol
LogP0.41
Rot. Bonds8

About [3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 164887258) has the molecular formula C23H37N3O9S and a molecular weight of 531.63 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
PubChem CID164887258
Molecular FormulaC23H37N3O9S
Molecular Weight531.63 g/mol
Exact Mass531.23
IUPAC Name[3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(NC(=S)N[C@H]2CCCC[C@@H]2N(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H37N3O9S/c1-12(27)31-11-18-19(32-13(2)28)20(33-14(3)29)21(34-15(4)30)22(35-18)25-23(36)24-16-9-7-8-10-17(16)26(5)6/h16-22H,7-11H2,1-6H3,(H2,24,25,36)/t16-,17-,18?,19?,20?,21?,22?/m0/s1
InChIKeyZMEBAEJTAVXJBS-AHMBWHQHSA-N
XLogP0.41
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 102219779
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate
CID 71745679
2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid
CID 18637494
[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylpiperazin-1-yl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 9499893
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 129449139
[3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 3907785
[(2R,3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-diphenylphosphanylcyclohexyl)carbamothioylamino]oxan-2-yl]methyl 2-deuterioacetate
CID 141256437
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
CID 124924108
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
CID 124924107

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate (CID 164887258) is [3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(NC(=S)N[C@H]2CCCC[C@@H]2N(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is ZMEBAEJTAVXJBS-AHMBWHQHSA-N. The full InChI is InChI=1S/C23H37N3O9S/c1-12(27)31-11-18-19(32-13(2)28)20(33-14(3)29)21(34-15(4)30)22(35-18)25-23(36)24-16-9-7-8-10-17(16)26(5)6/h16-22H,7-11H2,1-6H3,(H2,24,25,36)/t16-,17-,18?,19?,20?,21?,22?/m0/s1.
What are the key properties of [3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 531.63 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 164887258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).