(5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate

C25H29F3O5 — CID 123740629

IUPAC(5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate
SMILESC=CC1(C)CCCC2(OC)C(=O)C23C1CC(OC(=O)C(F)(F)F)C12CCC(CC13)C(=C)C2=O
InChIInChI=1S/C25H29F3O5/c1-5-21(3)8-6-9-23(32-4)19(30)24(23)15(21)12-17(33-20(31)25(26,27)28)22-10-7-14(11-16(22)24)13(2)18(22)29/h5,14-17H,1-2,6-12H2,3-4H3
InChIKeyZSZMHYRCOMUJJY-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.35
Rot. Bonds3

About (5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate

(5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate (PubChem CID 123740629) has the molecular formula C25H29F3O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is (5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate
PubChem CID123740629
Molecular FormulaC25H29F3O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name(5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate
SMILESC=CC1(C)CCCC2(OC)C(=O)C23C1CC(OC(=O)C(F)(F)F)C12CCC(CC13)C(=C)C2=O
InChIInChI=1S/C25H29F3O5/c1-5-21(3)8-6-9-23(32-4)19(30)24(23)15(21)12-17(33-20(31)25(26,27)28)22-10-7-14(11-16(22)24)13(2)18(22)29/h5,14-17H,1-2,6-12H2,3-4H3
InChIKeyZSZMHYRCOMUJJY-UHFFFAOYSA-N
XLogP4.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate?
The IUPAC name of (5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate (CID 123740629) is (5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate is C=CC1(C)CCCC2(OC)C(=O)C23C1CC(OC(=O)C(F)(F)F)C12CCC(CC13)C(=C)C2=O.
What is the InChIKey of (5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate?
The InChIKey is ZSZMHYRCOMUJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O5/c1-5-21(3)8-6-9-23(32-4)19(30)24(23)15(21)12-17(33-20(31)25(26,27)28)22-10-7-14(11-16(22)24)13(2)18(22)29/h5,14-17H,1-2,6-12H2,3-4H3.
What are the key properties of (5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate?
(5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate has a molecular weight of 466.50 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 123740629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).