[(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

C17H18O4 — CID 154790791

IUPAC[(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
SMILESC=C1C2CC2[C@]2(C)C=C3OC(=O)C(C)=C3C(OC(C)=O)[C@@H]12
InChIInChI=1S/C17H18O4/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/h6,10-11,14-15H,1,5H2,2-4H3/t10?,11?,14-,15?,17+/m1/s1
InChIKeyDJENQWQXZQCLHL-AHQFJAMISA-N
MW286.33 g/mol
LogP2.52
Rot. Bonds1

About [(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

[(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 (PubChem CID 154790791) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154790791
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name[(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
SMILESC=C1C2CC2[C@]2(C)C=C3OC(=O)C(C)=C3C(OC(C)=O)[C@@H]12
InChIInChI=1S/C17H18O4/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/h6,10-11,14-15H,1,5H2,2-4H3/t10?,11?,14-,15?,17+/m1/s1
InChIKeyDJENQWQXZQCLHL-AHQFJAMISA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(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
[(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 162853747
[(4S,4aR,5S)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
CID 132554816
[(3aS,5S,5aR,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
CID 162971281
[(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate
CID 163019484
[(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 101456858
(8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate
CID 163019483
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
(2,5,7,9-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78201088
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C2CC2[C@]2(C)C=C3OC(=O)C(C)=C3C(OC(C)=O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is DJENQWQXZQCLHL-AHQFJAMISA-N. The full InChI is InChI=1S/C17H18O4/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/h6,10-11,14-15H,1,5H2,2-4H3/t10?,11?,14-,15?,17+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 286.33 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154790791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).