[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

C28H36O17 — CID 162879138

About [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 162879138) has the molecular formula C28H36O17 and a molecular weight of 644.58 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
• PubChem CID: 162879138
• Molecular Formula: C28H36O17
• Molecular Weight: 644.58 g/mol
• Exact Mass: 644.20
• IUPAC Name: [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
• SMILES: O=C(OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO
• InChI: InChI=1S/C28H36O17/c29-7-15-18(32)20(34)23(37)27(43-15)45-25-17-13(5-6-28(17,39)10-30)14(8-41-25)24(38)40-9-16-19(33)21(35)22(36)26(44-16)42-12-3-1-11(31)2-4-12/h1-6,8,13,15-23,25-27,29-37,39H,7,9-10H2
• InChIKey: SWPCUCSDISESSE-UHFFFAOYSA-N
• XLogP: -4.30
• TPSA: 274.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.58
LogP ≤ 5	-4.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate?

The IUPAC name of [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 162879138) is [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate is O=C(OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO.

What is the InChIKey of [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate?

The InChIKey is SWPCUCSDISESSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O17/c29-7-15-18(32)20(34)23(37)27(43-15)45-25-17-13(5-6-28(17,39)10-30)14(8-41-25)24(38)40-9-16-19(33)21(35)22(36)26(44-16)42-12-3-1-11(31)2-4-12/h1-6,8,13,15-23,25-27,29-37,39H,7,9-10H2.

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

[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 644.58 g/mol, XLogP of -4.30, 9 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162879138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).