[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate

C23H29F3O5 — CID 121448226

IUPAC[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OC[C@@H](C)C1C[C@H]3OC(=O)C(F)(F)F
InChIInChI=1S/C23H29F3O5/c1-4-5-7-21-15(12(2)11-30-19(21)28)10-17(31-20(29)23(24,25)26)22-8-6-14(9-16(21)22)13(3)18(22)27/h12,14-17H,3-11H2,1-2H3/t12-,14+,15?,16?,17-,21?,22-/m1/s1
InChIKeyAQLFNOKDNKBNJQ-PLRFESBSSA-N
MW442.47 g/mol
LogP4.39
Rot. Bonds4

About [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate

[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 121448226) has the molecular formula C23H29F3O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate
PubChem CID121448226
Molecular FormulaC23H29F3O5
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC Name[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OC[C@@H](C)C1C[C@H]3OC(=O)C(F)(F)F
InChIInChI=1S/C23H29F3O5/c1-4-5-7-21-15(12(2)11-30-19(21)28)10-17(31-20(29)23(24,25)26)22-8-6-14(9-16(21)22)13(3)18(22)27/h12,14-17H,3-11H2,1-2H3/t12-,14+,15?,16?,17-,21?,22-/m1/s1
InChIKeyAQLFNOKDNKBNJQ-PLRFESBSSA-N
XLogP4.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate (CID 121448226) is [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate is C=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OC[C@@H](C)C1C[C@H]3OC(=O)C(F)(F)F.
What is the InChIKey of [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is AQLFNOKDNKBNJQ-PLRFESBSSA-N. The full InChI is InChI=1S/C23H29F3O5/c1-4-5-7-21-15(12(2)11-30-19(21)28)10-17(31-20(29)23(24,25)26)22-8-6-14(9-16(21)22)13(3)18(22)27/h12,14-17H,3-11H2,1-2H3/t12-,14+,15?,16?,17-,21?,22-/m1/s1.
What are the key properties of [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate?
[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 442.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 121448226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).