[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate

C17H11F5O7 — CID 52916394

IUPAC[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(c4c(F)c(F)c(F)c(F)c4F)O[C@H]3O[C@@H]21
InChIInChI=1S/C17H11F5O7/c1-3(2)14(23)26-12-10-11(25-15(12)24)13-17(27-10)29-16(28-13)4-5(18)7(20)9(22)8(21)6(4)19/h10-13,16-17H,1H2,2H3/t10-,11-,12-,13+,16?,17+/m0/s1
InChIKeyZNUATRGOJAFWHA-VIWOVUSQSA-N
MW422.26 g/mol
LogP1.93
Rot. Bonds3

About [(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate

[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate (PubChem CID 52916394) has the molecular formula C17H11F5O7 and a molecular weight of 422.26 g/mol. Its IUPAC name is [(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
PubChem CID52916394
Molecular FormulaC17H11F5O7
Molecular Weight422.26 g/mol
Exact Mass422.04
IUPAC Name[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(c4c(F)c(F)c(F)c(F)c4F)O[C@H]3O[C@@H]21
InChIInChI=1S/C17H11F5O7/c1-3(2)14(23)26-12-10-11(25-15(12)24)13-17(27-10)29-16(28-13)4-5(18)7(20)9(22)8(21)6(4)19/h10-13,16-17H,1H2,2H3/t10-,11-,12-,13+,16?,17+/m0/s1
InChIKeyZNUATRGOJAFWHA-VIWOVUSQSA-N
XLogP1.93
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate (CID 52916394) is [(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(c4c(F)c(F)c(F)c(F)c4F)O[C@H]3O[C@@H]21.
What is the InChIKey of [(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
The InChIKey is ZNUATRGOJAFWHA-VIWOVUSQSA-N. The full InChI is InChI=1S/C17H11F5O7/c1-3(2)14(23)26-12-10-11(25-15(12)24)13-17(27-10)29-16(28-13)4-5(18)7(20)9(22)8(21)6(4)19/h10-13,16-17H,1H2,2H3/t10-,11-,12-,13+,16?,17+/m0/s1.
What are the key properties of [(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate has a molecular weight of 422.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 52916394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).