methyl (1S,2S,4S,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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

C26H26O14 — CID 162859817

About methyl (1S,2S,4S,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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 162859817) has the molecular formula C26H26O14 and a molecular weight of 562.48 g/mol. Its IUPAC name is methyl (1S,2S,4S,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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: 162859817
• Molecular Formula: C26H26O14
• Molecular Weight: 562.48 g/mol
• Exact Mass: 562.13
• IUPAC Name: methyl (1S,2S,4S,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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(=O)c2ccc(O)cc2)C(=O)O1
• InChI: InChI=1S/C26H26O14/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/h2-6,8,13-15,17-21,24-25,27-28,30-32H,7H2,1H3/t13-,14-,15-,17-,18+,19-,20+,21+,24+,25+,26-/m1/s1
• InChIKey: CLYKZMKFLMUDMH-SOLJCNGXSA-N
• XLogP: -1.96
• TPSA: 211.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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 162859817) is methyl (1S,2S,4S,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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(=O)c2ccc(O)cc2)C(=O)O1.

What is the InChIKey of methyl (1S,2S,4S,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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 CLYKZMKFLMUDMH-SOLJCNGXSA-N. The full InChI is InChI=1S/C26H26O14/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/h2-6,8,13-15,17-21,24-25,27-28,30-32H,7H2,1H3/t13-,14-,15-,17-,18+,19-,20+,21+,24+,25+,26-/m1/s1.

What are the key properties of methyl (1S,2S,4S,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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 562.48 g/mol, XLogP of -1.96, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,4S,5R,6S,7S)-4'-(4-hydroxybenzoyl)-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 162859817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).