methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

C18H28O11 — CID 154790908

About methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate (PubChem CID 154790908) has the molecular formula C18H28O11 and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
• PubChem CID: 154790908
• Molecular Formula: C18H28O11
• Molecular Weight: 420.41 g/mol
• Exact Mass: 420.16
• IUPAC Name: methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
• SMILES: COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)[C@@H]2C(C)OC(OC)C[C@H]12
• InChI: InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7?,8-,10?,11?,12-,13?,14?,15?,17?,18?/m1/s1
• InChIKey: IZODPOCIKVLNIL-XLAMMYBCSA-N
• XLogP: -1.77
• TPSA: 153.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.41
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate?

The IUPAC name of methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate (CID 154790908) is methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate.

What is the SMILES notation for methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate?

The canonical SMILES for methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate is COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)[C@@H]2C(C)OC(OC)C[C@H]12.

What is the InChIKey of methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate?

The InChIKey is IZODPOCIKVLNIL-XLAMMYBCSA-N. The full InChI is InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7?,8-,10?,11?,12-,13?,14?,15?,17?,18?/m1/s1.

What are the key properties of methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate?

methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate has a molecular weight of 420.41 g/mol, XLogP of -1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate is sourced from PubChem (CID 154790908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).