(2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate

C24H26F5NO10 — CID 137353344

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COCCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)(O2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H26F5NO10/c1-10(31)30-19-21(37-11(2)32)22(38-12(3)33)24(9-36-23(19)40-24)8-35-7-5-4-6-13(34)39-20-17(28)15(26)14(25)16(27)18(20)29/h19,21-23H,4-9H2,1-3H3,(H,30,31)/t19-,21-,22-,23+,24+/m1/s1
InChIKeyXXVMFGQPHPKBKE-GKMGCJOJSA-N
MW583.46 g/mol
LogP1.97
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate

(2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate (PubChem CID 137353344) has the molecular formula C24H26F5NO10 and a molecular weight of 583.46 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate
PubChem CID137353344
Molecular FormulaC24H26F5NO10
Molecular Weight583.46 g/mol
Exact Mass583.15
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COCCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)(O2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H26F5NO10/c1-10(31)30-19-21(37-11(2)32)22(38-12(3)33)24(9-36-23(19)40-24)8-35-7-5-4-6-13(34)39-20-17(28)15(26)14(25)16(27)18(20)29/h19,21-23H,4-9H2,1-3H3,(H,30,31)/t19-,21-,22-,23+,24+/m1/s1
InChIKeyXXVMFGQPHPKBKE-GKMGCJOJSA-N
XLogP1.97
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze (2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate (CID 137353344) is (2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate is CC(=O)N[C@H]1[C@H]2OC[C@](COCCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)(O2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate?
The InChIKey is XXVMFGQPHPKBKE-GKMGCJOJSA-N. The full InChI is InChI=1S/C24H26F5NO10/c1-10(31)30-19-21(37-11(2)32)22(38-12(3)33)24(9-36-23(19)40-24)8-35-7-5-4-6-13(34)39-20-17(28)15(26)14(25)16(27)18(20)29/h19,21-23H,4-9H2,1-3H3,(H,30,31)/t19-,21-,22-,23+,24+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate?
(2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate has a molecular weight of 583.46 g/mol, XLogP of 1.97, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate is sourced from PubChem (CID 137353344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).