[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate

C24H31N3O11S — CID 162677296

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 162677296) has the molecular formula C24H31N3O11S and a molecular weight of 569.59 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 162677296
• Molecular Formula: C24H31N3O11S
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.17
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate
• SMILES: COc1cc(C/C=N/NC(N)=S)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C24H31N3O11S/c1-12(28)33-11-19-20(34-13(2)29)21(35-14(3)30)22(36-15(4)31)23(38-19)37-17-7-6-16(10-18(17)32-5)8-9-26-27-24(25)39/h6-7,9-10,19-23H,8,11H2,1-5H3,(H3,25,27,39)/b26-9+/t19-,20+,21+,22-,23-/m1/s1
• InChIKey: AVLTXTDPYHGIAM-HLKKZYAHSA-N
• XLogP: 0.52
• TPSA: 183.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate (CID 162677296) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate is COc1cc(C/C=N/NC(N)=S)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate?

The InChIKey is AVLTXTDPYHGIAM-HLKKZYAHSA-N. The full InChI is InChI=1S/C24H31N3O11S/c1-12(28)33-11-19-20(34-13(2)29)21(35-14(3)30)22(36-15(4)31)23(38-19)37-17-7-6-16(10-18(17)32-5)8-9-26-27-24(25)39/h6-7,9-10,19-23H,8,11H2,1-5H3,(H3,25,27,39)/b26-9+/t19-,20+,21+,22-,23-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 569.59 g/mol, XLogP of 0.52, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162677296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).