methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate

C26H28O13 — CID 101437569

About methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate

methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate (PubChem CID 101437569) has the molecular formula C26H28O13 and a molecular weight of 548.50 g/mol. Its IUPAC name is methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate
• PubChem CID: 101437569
• Molecular Formula: C26H28O13
• Molecular Weight: 548.50 g/mol
• Exact Mass: 548.15
• IUPAC Name: methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21OC(=O)/C(=C/c2ccc(O)cc2)[C@H]1O
• InChI: InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-20(31)19(30)18(29)16(9-27)37-25)17-13(15)6-7-26(17)21(32)14(23(34)39-26)8-11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/b14-8+/t13-,16-,17-,18-,19+,20-,21-,24+,25+,26-/m1/s1
• InChIKey: DINYIIMJRIMEIM-WLINFSEMSA-N
• XLogP: -1.54
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate?

The IUPAC name of methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate (CID 101437569) is methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate.

What is the SMILES notation for methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate?

The canonical SMILES for methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21OC(=O)/C(=C/c2ccc(O)cc2)[C@H]1O.

What is the InChIKey of methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate?

The InChIKey is DINYIIMJRIMEIM-WLINFSEMSA-N. The full InChI is InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-20(31)19(30)18(29)16(9-27)37-25)17-13(15)6-7-26(17)21(32)14(23(34)39-26)8-11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/b14-8+/t13-,16-,17-,18-,19+,20-,21-,24+,25+,26-/m1/s1.

What are the key properties of methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate?

methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate has a molecular weight of 548.50 g/mol, XLogP of -1.54, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3'R,4'E,4aS,7R,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate is sourced from PubChem (CID 101437569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).