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

C17H26O14 — CID 24721557

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

methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 24721557) has the molecular formula C17H26O14 and a molecular weight of 454.38 g/mol. Its IUPAC name is methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
• PubChem CID: 24721557
• Molecular Formula: C17H26O14
• Molecular Weight: 454.38 g/mol
• Exact Mass: 454.13
• IUPAC Name: methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(O)[C@@](C)(O)[C@H](O)[C@@H](O)[C@]12O
• InChI: InChI=1S/C17H26O14/c1-15(25)10(22)11(23)16(26)5(12(24)28-2)4-29-14(17(15,16)27)31-13-9(21)8(20)7(19)6(3-18)30-13/h4,6-11,13-14,18-23,25-27H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,13+,14+,15+,16-,17+/m1/s1
• InChIKey: XTIUAZYOQHDVCO-YQPXONIKSA-N
• XLogP: -5.84
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	454.38
LogP ≤ 5	-5.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 24721557) is methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate.

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

The canonical SMILES for methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(O)[C@@](C)(O)[C@H](O)[C@@H](O)[C@]12O.

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

The InChIKey is XTIUAZYOQHDVCO-YQPXONIKSA-N. The full InChI is InChI=1S/C17H26O14/c1-15(25)10(22)11(23)16(26)5(12(24)28-2)4-29-14(17(15,16)27)31-13-9(21)8(20)7(19)6(3-18)30-13/h4,6-11,13-14,18-23,25-27H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,13+,14+,15+,16-,17+/m1/s1.

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

methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 454.38 g/mol, XLogP of -5.84, 4 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 24721557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).