[4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate

C25H32O11 — CID 162944106

About [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate

[4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate (PubChem CID 162944106) has the molecular formula C25H32O11 and a molecular weight of 508.52 g/mol. Its IUPAC name is [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate
• PubChem CID: 162944106
• Molecular Formula: C25H32O11
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.19
• IUPAC Name: [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate
• SMILES: CC1(COC(=O)C=Cc2ccccc2)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12
• InChI: InChI=1S/C25H32O11/c1-24(13-34-17(28)8-7-14-5-3-2-4-6-14)11-16(27)25(32)9-10-33-23(21(24)25)36-22-20(31)19(30)18(29)15(12-26)35-22/h2-10,15-16,18-23,26-27,29-32H,11-13H2,1H3
• InChIKey: ATYOTQNYJUPJBQ-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate?

The IUPAC name of [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate (CID 162944106) is [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate.

What is the SMILES notation for [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate?

The canonical SMILES for [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate is CC1(COC(=O)C=Cc2ccccc2)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12.

What is the InChIKey of [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate?

The InChIKey is ATYOTQNYJUPJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O11/c1-24(13-34-17(28)8-7-14-5-3-2-4-6-14)11-16(27)25(32)9-10-33-23(21(24)25)36-22-20(31)19(30)18(29)15(12-26)35-22/h2-10,15-16,18-23,26-27,29-32H,11-13H2,1H3.

What are the key properties of [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate?

[4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate has a molecular weight of 508.52 g/mol, XLogP of -0.95, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 162944106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).