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

C17H24O11 — CID 73301016

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

methyl 6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 73301016) has the molecular formula C17H24O11 and a molecular weight of 404.37 g/mol. Its IUPAC name is methyl 6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl 6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
• PubChem CID: 73301016
• Molecular Formula: C17H24O11
• Molecular Weight: 404.37 g/mol
• Exact Mass: 404.13
• IUPAC Name: methyl 6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
• SMILES: COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1=CC(O)C2(C)O
• InChI: InChI=1S/C17H24O11/c1-17(24)9(19)3-6-7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h3,5,8-13,15-16,18-22,24H,4H2,1-2H3
• InChIKey: KSQVTHWVSWYGNQ-UHFFFAOYSA-N
• XLogP: -3.12
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	404.37
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 73301016) is methyl 6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate.

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

The canonical SMILES for methyl 6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1=CC(O)C2(C)O.

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

The InChIKey is KSQVTHWVSWYGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O11/c1-17(24)9(19)3-6-7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h3,5,8-13,15-16,18-22,24H,4H2,1-2H3.

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

methyl 6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 404.37 g/mol, XLogP of -3.12, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 73301016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).