[(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate

C24H32O6 — CID 3010860

IUPAC[(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESC=C1C(=O)C2=C[C@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O
InChIInChI=1S/C24H32O6/c1-13-16-10-17(21(13)27)18(29-14(2)25)12-20-23(4,5)8-7-9-24(20,6)22(28)19(11-16)30-15(3)26/h10,16,18-20H,1,7-9,11-12H2,2-6H3/t16-,18+,19-,20+,24+/m0/s1
InChIKeyREDVWPQXGVFYQX-AYQBYMDZSA-N
MW416.51 g/mol
LogP3.73
Rot. Bonds2

About [(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate

[(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (PubChem CID 3010860) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.

Molecular Properties

Compound Name[(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
PubChem CID3010860
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESC=C1C(=O)C2=C[C@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O
InChIInChI=1S/C24H32O6/c1-13-16-10-17(21(13)27)18(29-14(2)25)12-20-23(4,5)8-7-9-24(20,6)22(28)19(11-16)30-15(3)26/h10,16,18-20H,1,7-9,11-12H2,2-6H3/t16-,18+,19-,20+,24+/m0/s1
InChIKeyREDVWPQXGVFYQX-AYQBYMDZSA-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,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate with MolForge

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[(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate
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[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate
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[(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
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[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] propanoate
CID 166634793
[(2R,4R,8R,9S,13R)-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-prop-2-enoyloxy-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The IUPAC name of [(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (CID 3010860) is [(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.
What is the SMILES notation for [(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The canonical SMILES for [(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is C=C1C(=O)C2=C[C@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O.
What is the InChIKey of [(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The InChIKey is REDVWPQXGVFYQX-AYQBYMDZSA-N. The full InChI is InChI=1S/C24H32O6/c1-13-16-10-17(21(13)27)18(29-14(2)25)12-20-23(4,5)8-7-9-24(20,6)22(28)19(11-16)30-15(3)26/h10,16,18-20H,1,7-9,11-12H2,2-6H3/t16-,18+,19-,20+,24+/m0/s1.
What are the key properties of [(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
[(2R,4R,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-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,9R,11S,13R)-2-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is sourced from PubChem (CID 3010860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).