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

C24H32O6 — CID 124519234

IUPAC[(2R,4R,8R,9S,13R)-2-acetyloxy-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]2OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C24H32O6/c1-13-16-7-8-20(27)24(6)19(23(4,5)10-9-21(24)30-15(3)26)12-18(29-14(2)25)17(11-16)22(13)28/h11,16,18-19,21H,1,7-10,12H2,2-6H3/t16-,18-,19-,21-,24-/m1/s1
InChIKeyFJZYKHJRASVVMY-KXWXAMNASA-N
MW416.51 g/mol
LogP3.73
Rot. Bonds2

About [(2R,4R,8R,9S,13R)-2-acetyloxy-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-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (PubChem CID 124519234) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(2R,4R,8R,9S,13R)-2-acetyloxy-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-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
PubChem CID124519234
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(2R,4R,8R,9S,13R)-2-acetyloxy-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]2OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C24H32O6/c1-13-16-7-8-20(27)24(6)19(23(4,5)10-9-21(24)30-15(3)26)12-18(29-14(2)25)17(11-16)22(13)28/h11,16,18-19,21H,1,7-10,12H2,2-6H3/t16-,18-,19-,21-,24-/m1/s1
InChIKeyFJZYKHJRASVVMY-KXWXAMNASA-N
XLogP3.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,4R,8R,9S,13R)-2-acetyloxy-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-acetyloxy-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-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (CID 124519234) is [(2R,4R,8R,9S,13R)-2-acetyloxy-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-acetyloxy-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-acetyloxy-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]2OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O.
What is the InChIKey of [(2R,4R,8R,9S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The InChIKey is FJZYKHJRASVVMY-KXWXAMNASA-N. The full InChI is InChI=1S/C24H32O6/c1-13-16-7-8-20(27)24(6)19(23(4,5)10-9-21(24)30-15(3)26)12-18(29-14(2)25)17(11-16)22(13)28/h11,16,18-19,21H,1,7-10,12H2,2-6H3/t16-,18-,19-,21-,24-/m1/s1.
What are the key properties of [(2R,4R,8R,9S,13R)-2-acetyloxy-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-acetyloxy-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 416.51 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,8R,9S,13R)-2-acetyloxy-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 124519234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).