[(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate

C22H26O3 — CID 98172999

IUPAC[(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H]2[C@@H]3CCC[C@@H]3[C@H]3[C@H]4C(=O)C5=C6[C@H]4[C@H]([C@H]23)[C@@H]1[C@@H]6CC5
InChIInChI=1S/C22H26O3/c1-8(23)25-7-13-14-9-3-2-4-10(9)17-18(14)19-16(13)11-5-6-12-15(11)20(19)21(17)22(12)24/h9-11,13-14,16-21H,2-7H2,1H3/t9-,10+,11-,13-,14+,16-,17-,18-,19+,20+,21-/m1/s1
InChIKeyACNQABZCVSHDBM-XINWLGIBSA-N
MW338.45 g/mol
LogP3.24
Rot. Bonds2

About [(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate

[(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate (PubChem CID 98172999) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate
PubChem CID98172999
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name[(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H]2[C@@H]3CCC[C@@H]3[C@H]3[C@H]4C(=O)C5=C6[C@H]4[C@H]([C@H]23)[C@@H]1[C@@H]6CC5
InChIInChI=1S/C22H26O3/c1-8(23)25-7-13-14-9-3-2-4-10(9)17-18(14)19-16(13)11-5-6-12-15(11)20(19)21(17)22(12)24/h9-11,13-14,16-21H,2-7H2,1H3/t9-,10+,11-,13-,14+,16-,17-,18-,19+,20+,21-/m1/s1
InChIKeyACNQABZCVSHDBM-XINWLGIBSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate?
The IUPAC name of [(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate (CID 98172999) is [(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate.
What is the SMILES notation for [(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate?
The canonical SMILES for [(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate is CC(=O)OC[C@@H]1[C@@H]2[C@@H]3CCC[C@@H]3[C@H]3[C@H]4C(=O)C5=C6[C@H]4[C@H]([C@H]23)[C@@H]1[C@@H]6CC5.
What is the InChIKey of [(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate?
The InChIKey is ACNQABZCVSHDBM-XINWLGIBSA-N. The full InChI is InChI=1S/C22H26O3/c1-8(23)25-7-13-14-9-3-2-4-10(9)17-18(14)19-16(13)11-5-6-12-15(11)20(19)21(17)22(12)24/h9-11,13-14,16-21H,2-7H2,1H3/t9-,10+,11-,13-,14+,16-,17-,18-,19+,20+,21-/m1/s1.
What are the key properties of [(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate?
[(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate has a molecular weight of 338.45 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate is sourced from PubChem (CID 98172999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).