7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one

C20H22F2O11 — CID 102400955

About 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one

7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one (PubChem CID 102400955) has the molecular formula C20H22F2O11 and a molecular weight of 476.38 g/mol. Its IUPAC name is 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one.

Molecular Properties

• Compound Name: 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one
• PubChem CID: 102400955
• Molecular Formula: C20H22F2O11
• Molecular Weight: 476.38 g/mol
• Exact Mass: 476.11
• IUPAC Name: 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one
• SMILES: Cc1cc(=O)oc2c(F)c(O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(F)cc12
• InChI: InChI=1S/C20H22F2O11/c1-6-2-11(24)32-17-7(6)3-8(21)18(12(17)22)33-20-16(28)14(26)10(5-30-20)31-19-15(27)13(25)9(23)4-29-19/h2-3,9-10,13-16,19-20,23,25-28H,4-5H2,1H3/t9-,10-,13+,14+,15-,16-,19+,20+/m1/s1
• InChIKey: LSQWVOCMNRNFII-KPIISEDQSA-N
• XLogP: -1.34
• TPSA: 168.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.38
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one?

The IUPAC name of 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one (CID 102400955) is 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one.

What is the SMILES notation for 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one?

The canonical SMILES for 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one is Cc1cc(=O)oc2c(F)c(O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(F)cc12.

What is the InChIKey of 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one?

The InChIKey is LSQWVOCMNRNFII-KPIISEDQSA-N. The full InChI is InChI=1S/C20H22F2O11/c1-6-2-11(24)32-17-7(6)3-8(21)18(12(17)22)33-20-16(28)14(26)10(5-30-20)31-19-15(27)13(25)9(23)4-29-19/h2-3,9-10,13-16,19-20,23,25-28H,4-5H2,1H3/t9-,10-,13+,14+,15-,16-,19+,20+/m1/s1.

What are the key properties of 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one?

7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one has a molecular weight of 476.38 g/mol, XLogP of -1.34, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,8-difluoro-4-methylchromen-2-one is sourced from PubChem (CID 102400955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).