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

C21H28O3 — CID 98164306

IUPAC[(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-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]3CC[C@H]4[C@@H](O)[C@@H]5[C@@H]6[C@H]7CCC[C@H]7[C@H]1[C@H]6[C@H]2[C@@H]5[C@H]34
InChIInChI=1S/C21H28O3/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/h8-21,23H,2-6H2,1H3/t8-,9+,10+,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+/m0/s1
InChIKeyFGFFAYLZTPAYER-LDQQLSCQSA-N
MW328.45 g/mol
LogP2.72
Rot. Bonds1

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

[(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate (PubChem CID 98164306) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate
PubChem CID98164306
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name[(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-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]3CC[C@H]4[C@@H](O)[C@@H]5[C@@H]6[C@H]7CCC[C@H]7[C@H]1[C@H]6[C@H]2[C@@H]5[C@H]34
InChIInChI=1S/C21H28O3/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/h8-21,23H,2-6H2,1H3/t8-,9+,10+,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+/m0/s1
InChIKeyFGFFAYLZTPAYER-LDQQLSCQSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16R,17S,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate
CID 98164305
[(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
(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate
CID 14344395
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
(7S,8S)-tetracyclo[5.4.0.02,6.08,11]undecane
CID 163896911
heptacyclo[15.7.1.14,8.02,16.03,13.021,25.012,26]hexacosane
CID 91488372
[(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate
CID 50903395
tricyclo[5.2.1.02,6]decan-10-ol
CID 578081
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
(2-pyrrolidin-1-yl-9-bicyclo[3.3.1]nonanyl) acetate
CID 573682

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate?
The IUPAC name of [(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate (CID 98164306) is [(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-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,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate?
The canonical SMILES for [(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-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]3CC[C@H]4[C@@H](O)[C@@H]5[C@@H]6[C@H]7CCC[C@H]7[C@H]1[C@H]6[C@H]2[C@@H]5[C@H]34.
What is the InChIKey of [(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate?
The InChIKey is FGFFAYLZTPAYER-LDQQLSCQSA-N. The full InChI is InChI=1S/C21H28O3/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/h8-21,23H,2-6H2,1H3/t8-,9+,10+,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+/m0/s1.
What are the key properties of [(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate?
[(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate has a molecular weight of 328.45 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,7R,8R,9R,10R,11S,15R,16S,17R,18S,19R)-8-hydroxy-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate is sourced from PubChem (CID 98164306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).