(4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate

C17H20O4 — CID 162968976

IUPAC(4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate
SMILESC=C1C2CC2C2(C)CC3=C(C(C)C(=O)O3)C(OC(C)=O)C12
InChIInChI=1S/C17H20O4/c1-7-10-5-11(10)17(4)6-12-13(8(2)16(19)21-12)15(14(7)17)20-9(3)18/h8,10-11,14-15H,1,5-6H2,2-4H3
InChIKeyVOTPFRNAKXAKCY-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.60
Rot. Bonds1

About (4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate

(4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate (PubChem CID 162968976) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate.

Molecular Properties

Compound Name(4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate
PubChem CID162968976
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate
SMILESC=C1C2CC2C2(C)CC3=C(C(C)C(=O)O3)C(OC(C)=O)C12
InChIInChI=1S/C17H20O4/c1-7-10-5-11(10)17(4)6-12-13(8(2)16(19)21-12)15(14(7)17)20-9(3)18/h8,10-11,14-15H,1,5-6H2,2-4H3
InChIKeyVOTPFRNAKXAKCY-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,2R,9S,10R,12R)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate
CID 163066062
[(1S,9S)-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-2-yl] acetate
CID 154790791
(2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate
CID 89155104
methyl (2Z)-2-[(2R,7R,8S,10S,12R,13R,14S,16S,17S,19R,20S)-7-acetyloxy-16-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-23-octacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dienylidene]acetate
CID 135020135
[(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 163008533
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 58734533
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
[(1R,5R,8R,9R,11S,14S,16R,17R,18S,19R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
CID 163096241
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146
(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate
CID 74074172
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10577146
[(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate
CID 162947636

Frequently Asked Questions

What is the IUPAC name of (4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate?
The IUPAC name of (4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate (CID 162968976) is (4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate.
What is the SMILES notation for (4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate?
The canonical SMILES for (4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate is C=C1C2CC2C2(C)CC3=C(C(C)C(=O)O3)C(OC(C)=O)C12.
What is the InChIKey of (4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate?
The InChIKey is VOTPFRNAKXAKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-7-10-5-11(10)17(4)6-12-13(8(2)16(19)21-12)15(14(7)17)20-9(3)18/h8,10-11,14-15H,1,5-6H2,2-4H3.
What are the key properties of (4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate?
(4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate has a molecular weight of 288.34 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate is sourced from PubChem (CID 162968976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).