(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate

C15H21O9- — CID 21116720

About (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate

(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate (PubChem CID 21116720) has the molecular formula C15H21O9- and a molecular weight of 345.32 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate
• PubChem CID: 21116720
• Molecular Formula: C15H21O9-
• Molecular Weight: 345.32 g/mol
• Exact Mass: 345.12
• IUPAC Name: (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate
• SMILES: [O-][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC1OC=CC2C(O)C=C(CO)C12
• InChI: InChI=1S/C15H21O9/c16-4-6-3-8(18)7-1-2-22-15(10(6)7)24-13-12(20)11(19)9(5-17)23-14(13)21/h1-3,7-20H,4-5H2/q-1/t7?,8?,9-,10?,11-,12+,13-,14-,15?/m1/s1
• InChIKey: BNQYIBRWZWJFDY-DZAMSTEDSA-N
• XLogP: -3.43
• TPSA: 151.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.32
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate?

The IUPAC name of (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate (CID 21116720) is (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate.

What is the SMILES notation for (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate?

The canonical SMILES for (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate is [O-][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC1OC=CC2C(O)C=C(CO)C12.

What is the InChIKey of (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate?

The InChIKey is BNQYIBRWZWJFDY-DZAMSTEDSA-N. The full InChI is InChI=1S/C15H21O9/c16-4-6-3-8(18)7-1-2-22-15(10(6)7)24-13-12(20)11(19)9(5-17)23-14(13)21/h1-3,7-20H,4-5H2/q-1/t7?,8?,9-,10?,11-,12+,13-,14-,15?/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate?

(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate has a molecular weight of 345.32 g/mol, XLogP of -3.43, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxan-2-olate is sourced from PubChem (CID 21116720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).