(3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one

C23H24O10 — CID 6442480

About (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one

(3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one (PubChem CID 6442480) has the molecular formula C23H24O10 and a molecular weight of 460.44 g/mol. Its IUPAC name is (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one.

Molecular Properties

• Compound Name: (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one
• PubChem CID: 6442480
• Molecular Formula: C23H24O10
• Molecular Weight: 460.44 g/mol
• Exact Mass: 460.14
• IUPAC Name: (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one
• SMILES: O=C1/C=C(/c2ccc(O)cc2)[C@@H](O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1
• InChI: InChI=1S/C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)31-14-6-3-12-7-16(26)15(9-19(27)32-17(12)8-14)11-1-4-13(25)5-2-11/h1-6,8-9,16,18,20-26,28-30H,7,10H2/b15-9-/t16-,18+,20+,21-,22+,23+/m0/s1
• InChIKey: BFKUDGRBSUJNLA-LRYVSMNUSA-N
• XLogP: -0.52
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.44
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one?

The IUPAC name of (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one (CID 6442480) is (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one.

What is the SMILES notation for (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one?

The canonical SMILES for (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one is O=C1/C=C(/c2ccc(O)cc2)[C@@H](O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1.

What is the InChIKey of (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one?

The InChIKey is BFKUDGRBSUJNLA-LRYVSMNUSA-N. The full InChI is InChI=1S/C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)31-14-6-3-12-7-16(26)15(9-19(27)32-17(12)8-14)11-1-4-13(25)5-2-11/h1-6,8-9,16,18,20-26,28-30H,7,10H2/b15-9-/t16-,18+,20+,21-,22+,23+/m0/s1.

What are the key properties of (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one?

(3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one has a molecular weight of 460.44 g/mol, XLogP of -0.52, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one is sourced from PubChem (CID 6442480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).