6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one

C34H44ClF3O23 — CID 172641247

About 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one

6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one (PubChem CID 172641247) has the molecular formula C34H44ClF3O23 and a molecular weight of 913.15 g/mol. Its IUPAC name is 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one
• PubChem CID: 172641247
• Molecular Formula: C34H44ClF3O23
• Molecular Weight: 913.15 g/mol
• Exact Mass: 912.19
• IUPAC Name: 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one
• SMILES: O=c1cc(C(F)(F)F)c2cc(Cl)c(O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)C(O)C5O)[C@H](O)C4O)[C@H](O)C3O)cc2o1
• InChI: InChI=1S/C34H44ClF3O23/c35-10-1-8-9(34(36,37)38)2-17(43)53-11(8)3-12(10)54-30-24(50)20(46)27(14(5-40)56-30)60-32-26(52)22(48)29(16(7-42)58-32)61-33-25(51)21(47)28(15(6-41)57-33)59-31-23(49)19(45)18(44)13(4-39)55-31/h1-3,13-16,18-33,39-42,44-52H,4-7H2/t13?,14?,15?,16?,18-,19+,20-,21?,22-,23?,24?,25?,26?,27-,28-,29-,30-,31+,32+,33+/m1/s1
• InChIKey: VCVSJDSNPFKBAE-BSHRSHNASA-N
• XLogP: -5.88
• TPSA: 367.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.15
LogP ≤ 5	-5.88
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one?

The IUPAC name of 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one (CID 172641247) is 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one.

What is the SMILES notation for 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one?

The canonical SMILES for 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2cc(Cl)c(O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)C(O)C5O)[C@H](O)C4O)[C@H](O)C3O)cc2o1.

What is the InChIKey of 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one?

The InChIKey is VCVSJDSNPFKBAE-BSHRSHNASA-N. The full InChI is InChI=1S/C34H44ClF3O23/c35-10-1-8-9(34(36,37)38)2-17(43)53-11(8)3-12(10)54-30-24(50)20(46)27(14(5-40)56-30)60-32-26(52)22(48)29(16(7-42)58-32)61-33-25(51)21(47)28(15(6-41)57-33)59-31-23(49)19(45)18(44)13(4-39)55-31/h1-3,13-16,18-33,39-42,44-52H,4-7H2/t13?,14?,15?,16?,18-,19+,20-,21?,22-,23?,24?,25?,26?,27-,28-,29-,30-,31+,32+,33+/m1/s1.

What are the key properties of 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one?

6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one has a molecular weight of 913.15 g/mol, XLogP of -5.88, 12 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 172641247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).