methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate

C17H22O12 — CID 42621117

About methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate

methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate (PubChem CID 42621117) has the molecular formula C17H22O12 and a molecular weight of 418.35 g/mol. Its IUPAC name is methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate
• PubChem CID: 42621117
• Molecular Formula: C17H22O12
• Molecular Weight: 418.35 g/mol
• Exact Mass: 418.11
• IUPAC Name: methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate
• SMILES: COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1[C@@H]1O[C@@H]1[C@]21O[C@H]1O
• InChI: InChI=1S/C17H22O12/c1-24-13(22)4-3-25-14(7-6(4)11-12(27-11)17(7)16(23)29-17)28-15-10(21)9(20)8(19)5(2-18)26-15/h3,5-12,14-16,18-21,23H,2H2,1H3/t5-,6?,7?,8-,9+,10-,11+,12+,14?,15+,16-,17-/m1/s1
• InChIKey: UXNDFLAYYHSFII-RBKPZUTASA-N
• XLogP: -3.68
• TPSA: 180.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.35
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate?

The IUPAC name of methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate (CID 42621117) is methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate.

What is the SMILES notation for methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate?

The canonical SMILES for methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate is COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1[C@@H]1O[C@@H]1[C@]21O[C@H]1O.

What is the InChIKey of methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate?

The InChIKey is UXNDFLAYYHSFII-RBKPZUTASA-N. The full InChI is InChI=1S/C17H22O12/c1-24-13(22)4-3-25-14(7-6(4)11-12(27-11)17(7)16(23)29-17)28-15-10(21)9(20)8(19)5(2-18)26-15/h3,5-12,14-16,18-21,23H,2H2,1H3/t5-,6?,7?,8-,9+,10-,11+,12+,14?,15+,16-,17-/m1/s1.

What are the key properties of methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate?

methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate has a molecular weight of 418.35 g/mol, XLogP of -3.68, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate is sourced from PubChem (CID 42621117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).