1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C29H24F26O3 — CID 10240588

IUPAC1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@H]1C2C=C[C@H](C2)[C@@H]1C1OCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1
InChIInChI=1S/C29H24F26O3/c1-11(56)14-12-2-3-13(8-12)15(14)16-57-9-17(10-58-16,4-6-18(30,31)20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)5-7-19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h2-3,12-16H,4-10H2,1H3/t12?,13-,14-,15+/m1/s1
InChIKeyNXKXPOQAMQBKHR-NUDNTCICSA-N
MW914.46 g/mol
LogP11.41
Rot. Bonds16

About 1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 10240588) has the molecular formula C29H24F26O3 and a molecular weight of 914.46 g/mol. Its IUPAC name is 1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID10240588
Molecular FormulaC29H24F26O3
Molecular Weight914.46 g/mol
Exact Mass914.13
IUPAC Name1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@H]1C2C=C[C@H](C2)[C@@H]1C1OCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1
InChIInChI=1S/C29H24F26O3/c1-11(56)14-12-2-3-13(8-12)15(14)16-57-9-17(10-58-16,4-6-18(30,31)20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)5-7-19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h2-3,12-16H,4-10H2,1H3/t12?,13-,14-,15+/m1/s1
InChIKeyNXKXPOQAMQBKHR-NUDNTCICSA-N
XLogP11.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.46
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone with MolForge

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Related Compounds

7-Fluoro-4-[methoxy(2,2,2-trifluoroethoxy)methyl]spiro[4.5]deca-6,8-dien-10-one
CID 177853736
6-(2-Bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane
CID 59310450
[4-Acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59310537
1-[(1R,2S,3R,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 88119576
1-[(4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 88119577
[4-Acetyloxy-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89786671
Oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139900061
(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one
CID 11747823

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 10240588) is 1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CC(=O)[C@@H]1C2C=C[C@H](C2)[C@@H]1C1OCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1.
What is the InChIKey of 1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is NXKXPOQAMQBKHR-NUDNTCICSA-N. The full InChI is InChI=1S/C29H24F26O3/c1-11(56)14-12-2-3-13(8-12)15(14)16-57-9-17(10-58-16,4-6-18(30,31)20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)5-7-19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h2-3,12-16H,4-10H2,1H3/t12?,13-,14-,15+/m1/s1.
What are the key properties of 1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 914.46 g/mol, XLogP of 11.41, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S)-3-[5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxan-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 10240588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).