(6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one

C26H28O8 — CID 162903223

About (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one

(6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one (PubChem CID 162903223) has the molecular formula C26H28O8 and a molecular weight of 468.50 g/mol. Its IUPAC name is (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one.

Molecular Properties

• Compound Name: (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
• PubChem CID: 162903223
• Molecular Formula: C26H28O8
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.18
• IUPAC Name: (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
• SMILES: COc1cc2oc3c(c(=O)c2c(O)c1/C=C/C(C)C)C[C@@H](C(C)(C)OO)Oc1cc(O)ccc1-3
• InChI: InChI=1S/C26H28O8/c1-13(2)6-8-15-18(31-5)12-20-22(23(15)28)24(29)17-11-21(26(3,4)34-30)32-19-10-14(27)7-9-16(19)25(17)33-20/h6-10,12-13,21,27-28,30H,11H2,1-5H3/b8-6+/t21-/m0/s1
• InChIKey: UYYZSBJGWJNBMX-PVHVJQTOSA-N
• XLogP: 5.12
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.50
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one?

The IUPAC name of (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one (CID 162903223) is (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one.

What is the SMILES notation for (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one?

The canonical SMILES for (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one is COc1cc2oc3c(c(=O)c2c(O)c1/C=C/C(C)C)C[C@@H](C(C)(C)OO)Oc1cc(O)ccc1-3.

What is the InChIKey of (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one?

The InChIKey is UYYZSBJGWJNBMX-PVHVJQTOSA-N. The full InChI is InChI=1S/C26H28O8/c1-13(2)6-8-15-18(31-5)12-20-22(23(15)28)24(29)17-11-21(26(3,4)34-30)32-19-10-14(27)7-9-16(19)25(17)33-20/h6-10,12-13,21,27-28,30H,11H2,1-5H3/b8-6+/t21-/m0/s1.

What are the key properties of (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one?

(6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one has a molecular weight of 468.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one is sourced from PubChem (CID 162903223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).