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

C17H24O11 — CID 163031627

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

[(1S,4aR,5R,7aR)-4a,5-dihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate (PubChem CID 163031627) has the molecular formula C17H24O11 and a molecular weight of 404.37 g/mol. Its IUPAC name is [(1S,4aR,5R,7aR)-4a,5-dihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,4aR,5R,7aR)-4a,5-dihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate
• PubChem CID: 163031627
• Molecular Formula: C17H24O11
• Molecular Weight: 404.37 g/mol
• Exact Mass: 404.13
• IUPAC Name: [(1S,4aR,5R,7aR)-4a,5-dihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate
• SMILES: CC(=O)OCC1=C[C@@H](O)[C@@]2(O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]12
• InChI: InChI=1S/C17H24O11/c1-7(19)26-6-8-4-10(20)17(24)2-3-25-15(11(8)17)28-16-14(23)13(22)12(21)9(5-18)27-16/h2-4,9-16,18,20-24H,5-6H2,1H3/t9-,10+,11-,12+,13+,14-,15-,16+,17-/m0/s1
• InChIKey: KYTISVZGNSQNDO-ZTRGUGGUSA-N
• XLogP: -3.12
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• 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

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,4aR,5R,7aR)-4a,5-dihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate (CID 163031627) is [(1S,4aR,5R,7aR)-4a,5-dihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate.

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

The canonical SMILES for [(1S,4aR,5R,7aR)-4a,5-dihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate is CC(=O)OCC1=C[C@@H](O)[C@@]2(O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]12.

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

The InChIKey is KYTISVZGNSQNDO-ZTRGUGGUSA-N. The full InChI is InChI=1S/C17H24O11/c1-7(19)26-6-8-4-10(20)17(24)2-3-25-15(11(8)17)28-16-14(23)13(22)12(21)9(5-18)27-16/h2-4,9-16,18,20-24H,5-6H2,1H3/t9-,10+,11-,12+,13+,14-,15-,16+,17-/m0/s1.

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

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

Where does this data come from?

All data for [(1S,4aR,5R,7aR)-4a,5-dihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate is sourced from PubChem (CID 163031627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).