[(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate

C23H28O13 — CID 124934943

About [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate

[(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate (PubChem CID 124934943) has the molecular formula C23H28O13 and a molecular weight of 512.46 g/mol. Its IUPAC name is [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate
• PubChem CID: 124934943
• Molecular Formula: C23H28O13
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.15
• IUPAC Name: [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OC[C@@]23O[C@@H]2[C@@H](O)[C@@H]2C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]23)ccc1O
• InChI: InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)25)20(30)33-8-23-14-10(15(26)19(23)36-23)4-5-32-21(14)35-22-18(29)17(28)16(27)13(7-24)34-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23+/m1/s1
• InChIKey: JANLDILJJLTVDB-HFGNIBSXSA-N
• XLogP: -2.01
• TPSA: 197.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate?

The IUPAC name of [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate (CID 124934943) is [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate.

What is the SMILES notation for [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate?

The canonical SMILES for [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC[C@@]23O[C@@H]2[C@@H](O)[C@@H]2C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]23)ccc1O.

What is the InChIKey of [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate?

The InChIKey is JANLDILJJLTVDB-HFGNIBSXSA-N. The full InChI is InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)25)20(30)33-8-23-14-10(15(26)19(23)36-23)4-5-32-21(14)35-22-18(29)17(28)16(27)13(7-24)34-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23+/m1/s1.

What are the key properties of [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate?

[(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 512.46 g/mol, XLogP of -2.01, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 124934943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).