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

C27H28O14 — CID 10875526

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

methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (PubChem CID 10875526) has the molecular formula C27H28O14 and a molecular weight of 576.51 g/mol. Its IUPAC name is methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
• PubChem CID: 10875526
• Molecular Formula: C27H28O14
• Molecular Weight: 576.51 g/mol
• Exact Mass: 576.15
• IUPAC Name: methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C(C(=O)c2ccc(O)c(OC)c2)C(=O)O1
• InChI: InChI=1S/C27H28O14/c1-36-16-7-11(3-4-15(16)29)19(30)13-8-27(41-24(13)35)6-5-12-14(23(34)37-2)10-38-25(18(12)27)40-26-22(33)21(32)20(31)17(9-28)39-26/h3-8,10,12,17-18,20-22,25-26,28-29,31-33H,9H2,1-2H3/t12-,17-,18-,20-,21+,22-,25+,26?,27-/m1/s1
• InChIKey: RIDIXCFHWOHPTF-XACWAZMQSA-N
• XLogP: -1.16
• TPSA: 207.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.51
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (CID 10875526) is methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

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

The canonical SMILES for methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is COC(=O)C1=CO[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C(C(=O)c2ccc(O)c(OC)c2)C(=O)O1.

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

The InChIKey is RIDIXCFHWOHPTF-XACWAZMQSA-N. The full InChI is InChI=1S/C27H28O14/c1-36-16-7-11(3-4-15(16)29)19(30)13-8-27(41-24(13)35)6-5-12-14(23(34)37-2)10-38-25(18(12)27)40-26-22(33)21(32)20(31)17(9-28)39-26/h3-8,10,12,17-18,20-22,25-26,28-29,31-33H,9H2,1-2H3/t12-,17-,18-,20-,21+,22-,25+,26?,27-/m1/s1.

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

methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate has a molecular weight of 576.51 g/mol, XLogP of -1.16, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is sourced from PubChem (CID 10875526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).