[(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate

C24H34O5 — CID 166630121

IUPAC[(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@@]1(C)[C@H](C[C@H]2OCC)C(C)(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C24H34O5/c1-7-28-18-13-19-23(4,5)11-10-21(29-15(3)25)24(19,6)20(26)9-8-16-12-17(18)22(27)14(16)2/h12,16,18-19,21H,2,7-11,13H2,1,3-6H3/t16-,18-,19-,21-,24-/m1/s1
InChIKeyGLQLGNFCNWUZJL-KXWXAMNASA-N
MW402.53 g/mol
LogP4.20
Rot. Bonds3

About [(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate

[(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (PubChem CID 166630121) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.

Molecular Properties

Compound Name[(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
PubChem CID166630121
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@@]1(C)[C@H](C[C@H]2OCC)C(C)(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C24H34O5/c1-7-28-18-13-19-23(4,5)11-10-21(29-15(3)25)24(19,6)20(26)9-8-16-12-17(18)22(27)14(16)2/h12,16,18-19,21H,2,7-11,13H2,1,3-6H3/t16-,18-,19-,21-,24-/m1/s1
InChIKeyGLQLGNFCNWUZJL-KXWXAMNASA-N
XLogP4.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The IUPAC name of [(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (CID 166630121) is [(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.
What is the SMILES notation for [(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The canonical SMILES for [(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is C=C1C(=O)C2=C[C@H]1CCC(=O)[C@@]1(C)[C@H](C[C@H]2OCC)C(C)(C)CC[C@H]1OC(C)=O.
What is the InChIKey of [(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The InChIKey is GLQLGNFCNWUZJL-KXWXAMNASA-N. The full InChI is InChI=1S/C24H34O5/c1-7-28-18-13-19-23(4,5)11-10-21(29-15(3)25)24(19,6)20(26)9-8-16-12-17(18)22(27)14(16)2/h12,16,18-19,21H,2,7-11,13H2,1,3-6H3/t16-,18-,19-,21-,24-/m1/s1.
What are the key properties of [(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
[(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate has a molecular weight of 402.53 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,8R,9S,13R)-2-ethoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is sourced from PubChem (CID 166630121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).