methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C27H40O12 — CID 162857628

About methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 162857628) has the molecular formula C27H40O12 and a molecular weight of 556.61 g/mol. Its IUPAC name is methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 162857628
• Molecular Formula: C27H40O12
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.25
• IUPAC Name: methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C(C)=CCCC(C)=CCO)C2C
• InChI: InChI=1S/C27H40O12/c1-13(8-9-28)6-5-7-14(2)24(33)37-18-10-16-17(25(34)35-4)12-36-26(20(16)15(18)3)39-27-23(32)22(31)21(30)19(11-29)38-27/h7-8,12,15-16,18-23,26-32H,5-6,9-11H2,1-4H3
• InChIKey: DRLSVXSQDQVYPF-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 162857628) is methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C(C)=CCCC(C)=CCO)C2C.

What is the InChIKey of methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is DRLSVXSQDQVYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O12/c1-13(8-9-28)6-5-7-14(2)24(33)37-18-10-16-17(25(34)35-4)12-36-26(20(16)15(18)3)39-27-23(32)22(31)21(30)19(11-29)38-27/h7-8,12,15-16,18-23,26-32H,5-6,9-11H2,1-4H3.

What are the key properties of methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 556.61 g/mol, XLogP of 0.07, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162857628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).