[(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate

C25H28O11 — CID 10839220

About [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate

[(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 10839220) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate
• PubChem CID: 10839220
• Molecular Formula: C25H28O11
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.16
• IUPAC Name: [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate
• SMILES: O=CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(=O)/C=C/c3ccccc3)=CC[C@]12O
• InChI: InChI=1S/C25H28O11/c26-10-16-13-34-23(36-24-22(31)21(30)20(29)17(11-27)35-24)19-15(8-9-25(16,19)32)12-33-18(28)7-6-14-4-2-1-3-5-14/h1-8,10,13,17,19-24,27,29-32H,9,11-12H2/b7-6+/t17-,19+,20-,21+,22-,23+,24+,25+/m1/s1
• InChIKey: QQXTYICRPOOGAI-SRDYWSDVSA-N
• XLogP: -0.82
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate (CID 10839220) is [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate is O=CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(=O)/C=C/c3ccccc3)=CC[C@]12O.

What is the InChIKey of [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate?

The InChIKey is QQXTYICRPOOGAI-SRDYWSDVSA-N. The full InChI is InChI=1S/C25H28O11/c26-10-16-13-34-23(36-24-22(31)21(30)20(29)17(11-27)35-24)19-15(8-9-25(16,19)32)12-33-18(28)7-6-14-4-2-1-3-5-14/h1-8,10,13,17,19-24,27,29-32H,9,11-12H2/b7-6+/t17-,19+,20-,21+,22-,23+,24+,25+/m1/s1.

What are the key properties of [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate?

[(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 504.49 g/mol, XLogP of -0.82, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10839220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).