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

C17H20O4 — CID 14239912

IUPAC[(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C17H20O4/c1-8-10-4-14-12(7-20-9(2)18)11-5-13(11)17(14,3)6-15(10)21-16(8)19/h6,11-14H,4-5,7H2,1-3H3/t11-,12-,13-,14+,17+/m1/s1
InChIKeyAFQYMJMJVURITP-MAKQCAJESA-N
MW288.34 g/mol
LogP2.60
Rot. Bonds2

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

[(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate (PubChem CID 14239912) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate
PubChem CID14239912
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C17H20O4/c1-8-10-4-14-12(7-20-9(2)18)11-5-13(11)17(14,3)6-15(10)21-16(8)19/h6,11-14H,4-5,7H2,1-3H3/t11-,12-,13-,14+,17+/m1/s1
InChIKeyAFQYMJMJVURITP-MAKQCAJESA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate?
The IUPAC name of [(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate (CID 14239912) is [(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate.
What is the SMILES notation for [(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate?
The canonical SMILES for [(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate is CC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12.
What is the InChIKey of [(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate?
The InChIKey is AFQYMJMJVURITP-MAKQCAJESA-N. The full InChI is InChI=1S/C17H20O4/c1-8-10-4-14-12(7-20-9(2)18)11-5-13(11)17(14,3)6-15(10)21-16(8)19/h6,11-14H,4-5,7H2,1-3H3/t11-,12-,13-,14+,17+/m1/s1.
What are the key properties of [(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate?
[(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate has a molecular weight of 288.34 g/mol, XLogP of 2.60, 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,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate is sourced from PubChem (CID 14239912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).