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

C21H26O3 — CID 124895330

IUPAC[(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H]3CCC[C@@H]3[C@@H]3[C@@H]4C(=O)[C@@H]5CC[C@@H]6[C@@H]5[C@@H]4[C@@H]([C@H]32)[C@@H]61
InChIInChI=1S/C21H26O3/c1-7(22)24-21-14-9-4-2-3-8(9)13-17(14)18-15(21)10-5-6-11-12(10)16(18)19(13)20(11)23/h8-19,21H,2-6H2,1H3/t8-,9+,10+,11+,12-,13-,14+,15+,16+,17+,18-,19-,21+/m0/s1
InChIKeyHAOHESPLFDLASP-IHSHLAPCSA-N
MW326.44 g/mol
LogP2.93
Rot. Bonds1

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

[(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate (PubChem CID 124895330) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate
PubChem CID124895330
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H]3CCC[C@@H]3[C@@H]3[C@@H]4C(=O)[C@@H]5CC[C@@H]6[C@@H]5[C@@H]4[C@@H]([C@H]32)[C@@H]61
InChIInChI=1S/C21H26O3/c1-7(22)24-21-14-9-4-2-3-8(9)13-17(14)18-15(21)10-5-6-11-12(10)16(18)19(13)20(11)23/h8-19,21H,2-6H2,1H3/t8-,9+,10+,11+,12-,13-,14+,15+,16+,17+,18-,19-,21+/m0/s1
InChIKeyHAOHESPLFDLASP-IHSHLAPCSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate?
The IUPAC name of [(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate (CID 124895330) is [(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate.
What is the SMILES notation for [(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate?
The canonical SMILES for [(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@H]3CCC[C@@H]3[C@@H]3[C@@H]4C(=O)[C@@H]5CC[C@@H]6[C@@H]5[C@@H]4[C@@H]([C@H]32)[C@@H]61.
What is the InChIKey of [(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate?
The InChIKey is HAOHESPLFDLASP-IHSHLAPCSA-N. The full InChI is InChI=1S/C21H26O3/c1-7(22)24-21-14-9-4-2-3-8(9)13-17(14)18-15(21)10-5-6-11-12(10)16(18)19(13)20(11)23/h8-19,21H,2-6H2,1H3/t8-,9+,10+,11+,12-,13-,14+,15+,16+,17+,18-,19-,21+/m0/s1.
What are the key properties of [(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate?
[(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate has a molecular weight of 326.44 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate is sourced from PubChem (CID 124895330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).