dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate

C18H26O13 — CID 11004866

About dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate

dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate (PubChem CID 11004866) has the molecular formula C18H26O13 and a molecular weight of 450.39 g/mol. Its IUPAC name is dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate
• PubChem CID: 11004866
• Molecular Formula: C18H26O13
• Molecular Weight: 450.39 g/mol
• Exact Mass: 450.14
• IUPAC Name: dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@@H]2C(=O)OC
• InChI: InChI=1S/C18H26O13/c1-27-15(25)5-4-29-17(8-7(5)11(21)12(22)9(8)16(26)28-2)31-18-14(24)13(23)10(20)6(3-19)30-18/h4,6-14,17-24H,3H2,1-2H3/t6-,7-,8+,9-,10-,11+,12-,13+,14-,17+,18+/m1/s1
• InChIKey: BSLDUMMCFUUGHA-QVCFAWKZSA-N
• XLogP: -4.03
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	450.39
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate?

The IUPAC name of dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate (CID 11004866) is dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate.

What is the SMILES notation for dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate?

The canonical SMILES for dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@@H]2C(=O)OC.

What is the InChIKey of dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate?

The InChIKey is BSLDUMMCFUUGHA-QVCFAWKZSA-N. The full InChI is InChI=1S/C18H26O13/c1-27-15(25)5-4-29-17(8-7(5)11(21)12(22)9(8)16(26)28-2)31-18-14(24)13(23)10(20)6(3-19)30-18/h4,6-14,17-24H,3H2,1-2H3/t6-,7-,8+,9-,10-,11+,12-,13+,14-,17+,18+/m1/s1.

What are the key properties of dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate?

dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate has a molecular weight of 450.39 g/mol, XLogP of -4.03, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1S,4aS,5S,6R,7R,7aS)-5,6-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate is sourced from PubChem (CID 11004866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).