methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate

C26H28O14 — CID 162993746

About methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate

methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate (PubChem CID 162993746) has the molecular formula C26H28O14 and a molecular weight of 564.50 g/mol. Its IUPAC name is methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate
• PubChem CID: 162993746
• Molecular Formula: C26H28O14
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.15
• IUPAC Name: methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-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]1[C@@H]1O[C@@H]1[C@]21C=C([C@@H](O)c2ccc(O)cc2)C(=O)O1
• InChI: InChI=1S/C26H28O14/c1-35-22(33)12-8-36-24(39-25-19(32)18(31)17(30)13(7-27)37-25)15-14(12)20-21(38-20)26(15)6-11(23(34)40-26)16(29)9-2-4-10(28)5-3-9/h2-6,8,13-21,24-25,27-32H,7H2,1H3/t13-,14-,15-,16+,17-,18+,19-,20+,21+,24-,25+,26+/m1/s1
• InChIKey: JFWOLYYFIRMHLG-VZKSVQDQSA-N
• XLogP: -2.11
• TPSA: 214.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate?

The IUPAC name of methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate (CID 162993746) is methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate.

What is the SMILES notation for methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate?

The canonical SMILES for methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-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]1[C@@H]1O[C@@H]1[C@]21C=C([C@@H](O)c2ccc(O)cc2)C(=O)O1.

What is the InChIKey of methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate?

The InChIKey is JFWOLYYFIRMHLG-VZKSVQDQSA-N. The full InChI is InChI=1S/C26H28O14/c1-35-22(33)12-8-36-24(39-25-19(32)18(31)17(30)13(7-27)37-25)15-14(12)20-21(38-20)26(15)6-11(23(34)40-26)16(29)9-2-4-10(28)5-3-9/h2-6,8,13-21,24-25,27-32H,7H2,1H3/t13-,14-,15-,16+,17-,18+,19-,20+,21+,24-,25+,26+/m1/s1.

What are the key properties of methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate?

methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate has a molecular weight of 564.50 g/mol, XLogP of -2.11, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-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'-furan]-10-carboxylate is sourced from PubChem (CID 162993746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).