[(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate

C17H18O4 — CID 118707474

IUPAC[(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(COC(C)=O)=C3C[C@@H]12
InChIInChI=1S/C17H18O4/c1-8-10-4-14(10)17(3)6-15-11(5-13(8)17)12(16(19)21-15)7-20-9(2)18/h6,10,13-14H,1,4-5,7H2,2-3H3/t10-,13+,14-,17-/m1/s1
InChIKeyUMDGLGBILDVFOU-KEAXFYSCSA-N
MW286.33 g/mol
LogP2.52
Rot. Bonds2

About [(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate

[(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate (PubChem CID 118707474) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate
PubChem CID118707474
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name[(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(COC(C)=O)=C3C[C@@H]12
InChIInChI=1S/C17H18O4/c1-8-10-4-14(10)17(3)6-15-11(5-13(8)17)12(16(19)21-15)7-20-9(2)18/h6,10,13-14H,1,4-5,7H2,2-3H3/t10-,13+,14-,17-/m1/s1
InChIKeyUMDGLGBILDVFOU-KEAXFYSCSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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'}

Analyze [(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate?
The IUPAC name of [(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate (CID 118707474) is [(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate.
What is the SMILES notation for [(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate?
The canonical SMILES for [(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate is C=C1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(COC(C)=O)=C3C[C@@H]12.
What is the InChIKey of [(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate?
The InChIKey is UMDGLGBILDVFOU-KEAXFYSCSA-N. The full InChI is InChI=1S/C17H18O4/c1-8-10-4-14(10)17(3)6-15-11(5-13(8)17)12(16(19)21-15)7-20-9(2)18/h6,10,13-14H,1,4-5,7H2,2-3H3/t10-,13+,14-,17-/m1/s1.
What are the key properties of [(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate?
[(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate has a molecular weight of 286.33 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate is sourced from PubChem (CID 118707474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).