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

C25H42O12 — CID 162949743

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

methyl 4a,7-dihydroxy-7-methyl-6-octoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 162949743) has the molecular formula C25H42O12 and a molecular weight of 534.60 g/mol. Its IUPAC name is methyl 4a,7-dihydroxy-7-methyl-6-octoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl 4a,7-dihydroxy-7-methyl-6-octoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 162949743
• Molecular Formula: C25H42O12
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.27
• IUPAC Name: methyl 4a,7-dihydroxy-7-methyl-6-octoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: CCCCCCCCOC1CC2(O)C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(C)O
• InChI: InChI=1S/C25H42O12/c1-4-5-6-7-8-9-10-34-16-11-25(32)14(21(30)33-3)13-35-23(20(25)24(16,2)31)37-22-19(29)18(28)17(27)15(12-26)36-22/h13,15-20,22-23,26-29,31-32H,4-12H2,1-3H3
• InChIKey: BJJIXMQSMBBRTG-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4a,7-dihydroxy-7-methyl-6-octoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 162949743) is methyl 4a,7-dihydroxy-7-methyl-6-octoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

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

The canonical SMILES for methyl 4a,7-dihydroxy-7-methyl-6-octoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CCCCCCCCOC1CC2(O)C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(C)O.

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

The InChIKey is BJJIXMQSMBBRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O12/c1-4-5-6-7-8-9-10-34-16-11-25(32)14(21(30)33-3)13-35-23(20(25)24(16,2)31)37-22-19(29)18(28)17(27)15(12-26)36-22/h13,15-20,22-23,26-29,31-32H,4-12H2,1-3H3.

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

methyl 4a,7-dihydroxy-7-methyl-6-octoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 534.60 g/mol, XLogP of -0.54, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4a,7-dihydroxy-7-methyl-6-octoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162949743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).