7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one

C23H22INO7 — CID 118450103

About 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one

7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one (PubChem CID 118450103) has the molecular formula C23H22INO7 and a molecular weight of 551.33 g/mol. Its IUPAC name is 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one.

Molecular Properties

• Compound Name: 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one
• PubChem CID: 118450103
• Molecular Formula: C23H22INO7
• Molecular Weight: 551.33 g/mol
• Exact Mass: 551.04
• IUPAC Name: 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one
• SMILES: CO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1Nc1ccc2cc(I)c(=O)oc2c1
• InChI: InChI=1S/C23H22INO7/c1-28-23-18(25-14-8-7-13-9-15(24)21(27)30-16(13)10-14)19(26)20-17(31-23)11-29-22(32-20)12-5-3-2-4-6-12/h2-10,17-20,22-23,25-26H,11H2,1H3/t17?,18?,19?,20-,22?,23+/m1/s1
• InChIKey: QKBBHDHXGUNCAV-DTQRRKOGSA-N
• XLogP: 3.02
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.33
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one?

The IUPAC name of 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one (CID 118450103) is 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one.

What is the SMILES notation for 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one?

The canonical SMILES for 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one is CO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1Nc1ccc2cc(I)c(=O)oc2c1.

What is the InChIKey of 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one?

The InChIKey is QKBBHDHXGUNCAV-DTQRRKOGSA-N. The full InChI is InChI=1S/C23H22INO7/c1-28-23-18(25-14-8-7-13-9-15(24)21(27)30-16(13)10-14)19(26)20-17(31-23)11-29-22(32-20)12-5-3-2-4-6-12/h2-10,17-20,22-23,25-26H,11H2,1H3/t17?,18?,19?,20-,22?,23+/m1/s1.

What are the key properties of 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one?

7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one has a molecular weight of 551.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one is sourced from PubChem (CID 118450103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).