ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate

C21H27NO11S2 — CID 42626117

About ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate

ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate (PubChem CID 42626117) has the molecular formula C21H27NO11S2 and a molecular weight of 533.58 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate
• PubChem CID: 42626117
• Molecular Formula: C21H27NO11S2
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.10
• IUPAC Name: ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate
• SMILES: CCOC(=O)/C(C#N)=C(/SC)S[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/C21H27NO11S2/c1-7-28-19(27)14(8-22)21(34-6)35-20-18(32-13(5)26)17(31-12(4)25)16(30-11(3)24)15(33-20)9-29-10(2)23/h15-18,20H,7,9H2,1-6H3/b21-14-/t15-,16-,17+,18-,20+/m1/s1
• InChIKey: LQBFIMYGRBMLKS-XENUVOBWSA-N
• XLogP: 1.46
• TPSA: 164.52 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate?

The IUPAC name of ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate (CID 42626117) is ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate.

What is the SMILES notation for ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate?

The canonical SMILES for ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C(/SC)S[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 ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate?

The InChIKey is LQBFIMYGRBMLKS-XENUVOBWSA-N. The full InChI is InChI=1S/C21H27NO11S2/c1-7-28-19(27)14(8-22)21(34-6)35-20-18(32-13(5)26)17(31-12(4)25)16(30-11(3)24)15(33-20)9-29-10(2)23/h15-18,20H,7,9H2,1-6H3/b21-14-/t15-,16-,17+,18-,20+/m1/s1.

What are the key properties of ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate?

ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate has a molecular weight of 533.58 g/mol, XLogP of 1.46, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-2-cyano-3-methylsulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate is sourced from PubChem (CID 42626117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).