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

C18H26O11 — CID 162871830

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

methyl 7-(hydroxymethyl)-7-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 162871830) has the molecular formula C18H26O11 and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 7-(hydroxymethyl)-7-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(hydroxymethyl)-7-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
• PubChem CID: 162871830
• Molecular Formula: C18H26O11
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.15
• IUPAC Name: methyl 7-(hydroxymethyl)-7-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
• SMILES: COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(CO)OC
• InChI: InChI=1S/C18H26O11/c1-25-15(24)9-6-27-16(11-8(9)3-4-18(11,7-20)26-2)29-17-14(23)13(22)12(21)10(5-19)28-17/h3-4,6,8,10-14,16-17,19-23H,5,7H2,1-2H3
• InChIKey: JBBLCGRIZVRWJC-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.40
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 7-(hydroxymethyl)-7-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 162871830) is methyl 7-(hydroxymethyl)-7-methoxy-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 methyl 7-(hydroxymethyl)-7-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate?

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

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

The InChIKey is JBBLCGRIZVRWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O11/c1-25-15(24)9-6-27-16(11-8(9)3-4-18(11,7-20)26-2)29-17-14(23)13(22)12(21)10(5-19)28-17/h3-4,6,8,10-14,16-17,19-23H,5,7H2,1-2H3.

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

methyl 7-(hydroxymethyl)-7-methoxy-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 418.40 g/mol, XLogP of -2.60, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(hydroxymethyl)-7-methoxy-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 162871830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).