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

C23H30O6 — CID 135707704

IUPAC[(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESC=C1C(=O)C2=CC1C[C@@H](OC(C)=O)C(=O)C1CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O
InChIInChI=1S/C23H30O6/c1-12-15-9-17(21(12)26)19(28-13(2)24)11-18-16(7-6-8-23(18,4)5)22(27)20(10-15)29-14(3)25/h9,15-16,18-20H,1,6-8,10-11H2,2-5H3/t15?,16?,18-,19+,20+/m0/s1
InChIKeyKEQXOUOSUPOFJG-SSYYCLFMSA-N
MW402.49 g/mol
LogP3.34
Rot. Bonds2

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

[(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (PubChem CID 135707704) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.

Molecular Properties

Compound Name[(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
PubChem CID135707704
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESC=C1C(=O)C2=CC1C[C@@H](OC(C)=O)C(=O)C1CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O
InChIInChI=1S/C23H30O6/c1-12-15-9-17(21(12)26)19(28-13(2)24)11-18-16(7-6-8-23(18,4)5)22(27)20(10-15)29-14(3)25/h9,15-16,18-20H,1,6-8,10-11H2,2-5H3/t15?,16?,18-,19+,20+/m0/s1
InChIKeyKEQXOUOSUPOFJG-SSYYCLFMSA-N
XLogP3.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The IUPAC name of [(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (CID 135707704) is [(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.
What is the SMILES notation for [(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The canonical SMILES for [(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is C=C1C(=O)C2=CC1C[C@@H](OC(C)=O)C(=O)C1CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O.
What is the InChIKey of [(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The InChIKey is KEQXOUOSUPOFJG-SSYYCLFMSA-N. The full InChI is InChI=1S/C23H30O6/c1-12-15-9-17(21(12)26)19(28-13(2)24)11-18-16(7-6-8-23(18,4)5)22(27)20(10-15)29-14(3)25/h9,15-16,18-20H,1,6-8,10-11H2,2-5H3/t15?,16?,18-,19+,20+/m0/s1.
What are the key properties of [(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
[(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate has a molecular weight of 402.49 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is sourced from PubChem (CID 135707704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).