(2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate

C26H30F5NO10S — CID 123821967

About (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate

(2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate (PubChem CID 123821967) has the molecular formula C26H30F5NO10S and a molecular weight of 643.58 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate
• PubChem CID: 123821967
• Molecular Formula: C26H30F5NO10S
• Molecular Weight: 643.58 g/mol
• Exact Mass: 643.15
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate
• SMILES: CC(=O)NC1C(SCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C26H30F5NO10S/c1-11(33)32-22-25(40-14(4)36)23(39-13(3)35)15(10-38-12(2)34)41-26(22)43-9-7-5-6-8-16(37)42-24-20(30)18(28)17(27)19(29)21(24)31/h15,22-23,25-26H,5-10H2,1-4H3,(H,32,33)
• InChIKey: UFLWSRSPYQAWEC-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate (CID 123821967) is (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate is CC(=O)NC1C(SCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate?

The InChIKey is UFLWSRSPYQAWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F5NO10S/c1-11(33)32-22-25(40-14(4)36)23(39-13(3)35)15(10-38-12(2)34)41-26(22)43-9-7-5-6-8-16(37)42-24-20(30)18(28)17(27)19(29)21(24)31/h15,22-23,25-26H,5-10H2,1-4H3,(H,32,33).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate?

(2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate has a molecular weight of 643.58 g/mol, XLogP of 3.24, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate is sourced from PubChem (CID 123821967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).