[(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate

C28H36O15 — CID 102149452

About [(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate

[(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate (PubChem CID 102149452) has the molecular formula C28H36O15 and a molecular weight of 612.58 g/mol. Its IUPAC name is [(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate
• PubChem CID: 102149452
• Molecular Formula: C28H36O15
• Molecular Weight: 612.58 g/mol
• Exact Mass: 612.21
• IUPAC Name: [(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate
• SMILES: O=C(OCC1=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccccc1
• InChI: InChI=1S/C28H36O15/c29-9-16-19(31)21(33)23(35)27(41-16)40-15-8-13(11-39-25(37)12-4-2-1-3-5-12)18-14(15)6-7-38-26(18)43-28-24(36)22(34)20(32)17(10-30)42-28/h1-8,14-24,26-36H,9-11H2/t14-,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,26-,27+,28-/m0/s1
• InChIKey: IEIJJNASDHISNV-XWBJPFMMSA-N
• XLogP: -3.11
• TPSA: 234.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate (CID 102149452) is [(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate.

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

The canonical SMILES for [(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate is O=C(OCC1=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccccc1.

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

The InChIKey is IEIJJNASDHISNV-XWBJPFMMSA-N. The full InChI is InChI=1S/C28H36O15/c29-9-16-19(31)21(33)23(35)27(41-16)40-15-8-13(11-39-25(37)12-4-2-1-3-5-12)18-14(15)6-7-38-26(18)43-28-24(36)22(34)20(32)17(10-30)42-28/h1-8,14-24,26-36H,9-11H2/t14-,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,26-,27+,28-/m0/s1.

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

[(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate has a molecular weight of 612.58 g/mol, XLogP of -3.11, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aR,5S,7aS)-1,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate is sourced from PubChem (CID 102149452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).