[(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate

C20H28O5 — CID 134970930

IUPAC[(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
SMILESCC(=O)O[C@]1(C)C/C=C2/C(=O)CC[C@H](C(C)C)[C@H]2[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C20H28O5/c1-11(2)13-5-6-15(22)14-9-10-20(4,25-12(3)21)17-8-7-16(23)19(24-17)18(13)14/h9,11,13,17-19H,5-8,10H2,1-4H3/b14-9-/t13-,17-,18-,19+,20-/m1/s1
InChIKeyQCXPAAOVQRJURR-VIWUSANZSA-N
MW348.44 g/mol
LogP3.01
Rot. Bonds2

About [(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate

[(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate (PubChem CID 134970930) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
PubChem CID134970930
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
SMILESCC(=O)O[C@]1(C)C/C=C2/C(=O)CC[C@H](C(C)C)[C@H]2[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C20H28O5/c1-11(2)13-5-6-15(22)14-9-10-20(4,25-12(3)21)17-8-7-16(23)19(24-17)18(13)14/h9,11,13,17-19H,5-8,10H2,1-4H3/b14-9-/t13-,17-,18-,19+,20-/m1/s1
InChIKeyQCXPAAOVQRJURR-VIWUSANZSA-N
XLogP3.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate?
The IUPAC name of [(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate (CID 134970930) is [(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate?
The canonical SMILES for [(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate is CC(=O)O[C@]1(C)C/C=C2/C(=O)CC[C@H](C(C)C)[C@H]2[C@H]2O[C@@H]1CCC2=O.
What is the InChIKey of [(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate?
The InChIKey is QCXPAAOVQRJURR-VIWUSANZSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(2)13-5-6-15(22)14-9-10-20(4,25-12(3)21)17-8-7-16(23)19(24-17)18(13)14/h9,11,13,17-19H,5-8,10H2,1-4H3/b14-9-/t13-,17-,18-,19+,20-/m1/s1.
What are the key properties of [(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate?
[(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate has a molecular weight of 348.44 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate is sourced from PubChem (CID 134970930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).