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

C26H28O13 — CID 163611505

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

methyl (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (PubChem CID 163611505) has the molecular formula C26H28O13 and a molecular weight of 548.50 g/mol. Its IUPAC name is methyl (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[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 (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
• PubChem CID: 163611505
• Molecular Formula: C26H28O13
• Molecular Weight: 548.50 g/mol
• Exact Mass: 548.15
• IUPAC Name: methyl (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[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=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=C[C@@]21C=C(C(O)c2ccc(O)cc2)C(=O)O1
• InChI: InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/t13?,16?,17?,18?,19?,20?,21?,24?,25?,26-/m1/s1
• InChIKey: HGHZVZYRYYMUTI-JTXQQRCRSA-N
• XLogP: -1.32
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[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 (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (CID 163611505) is methyl (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[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 (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[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 (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[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=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=C[C@@]21C=C(C(O)c2ccc(O)cc2)C(=O)O1.

What is the InChIKey of methyl (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[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 HGHZVZYRYYMUTI-JTXQQRCRSA-N. The full InChI is InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/t13?,16?,17?,18?,19?,20?,21?,24?,25?,26-/m1/s1.

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

methyl (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[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 548.50 g/mol, XLogP of -1.32, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[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 163611505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).