methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate

C21H30O12 — CID 101035544

About methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate

methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate (PubChem CID 101035544) has the molecular formula C21H30O12 and a molecular weight of 474.46 g/mol. Its IUPAC name is methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate.

Molecular Properties

• Compound Name: methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate
• PubChem CID: 101035544
• Molecular Formula: C21H30O12
• Molecular Weight: 474.46 g/mol
• Exact Mass: 474.17
• IUPAC Name: methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate
• SMILES: COC(=O)CC/C=C\CO[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/C21H30O12/c1-12(22)29-11-16-18(30-13(2)23)19(31-14(3)24)20(32-15(4)25)21(33-16)28-10-8-6-7-9-17(26)27-5/h6,8,16,18-21H,7,9-11H2,1-5H3/b8-6-/t16-,18-,19+,20-,21+/m1/s1
• InChIKey: QNHLODJGUGGSGU-SSZJLIHXSA-N
• XLogP: 0.60
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate (CID 101035544) is methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate.

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

The canonical SMILES for methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate is COC(=O)CC/C=C\CO[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 methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate?

The InChIKey is QNHLODJGUGGSGU-SSZJLIHXSA-N. The full InChI is InChI=1S/C21H30O12/c1-12(22)29-11-16-18(30-13(2)23)19(31-14(3)24)20(32-15(4)25)21(33-16)28-10-8-6-7-9-17(26)27-5/h6,8,16,18-21H,7,9-11H2,1-5H3/b8-6-/t16-,18-,19+,20-,21+/m1/s1.

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

methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate has a molecular weight of 474.46 g/mol, XLogP of 0.60, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enoate is sourced from PubChem (CID 101035544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).