[(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate

C17H28O3 — CID 162923068

IUPAC[(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](C)CC[C@@H]2[C@]2(C)CC[C@@]1(C(C)C)O2
InChIInChI=1S/C17H28O3/c1-10(2)17-9-8-16(5,20-17)13-7-6-11(3)14(13)15(17)19-12(4)18/h10-11,13-15H,6-9H2,1-5H3/t11-,13+,14+,15+,16+,17+/m1/s1
InChIKeyFYNHTZVEPNLEFD-BIDUZSLOSA-N
MW280.41 g/mol
LogP3.56
Rot. Bonds2

About [(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate

[(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate (PubChem CID 162923068) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate
PubChem CID162923068
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](C)CC[C@@H]2[C@]2(C)CC[C@@]1(C(C)C)O2
InChIInChI=1S/C17H28O3/c1-10(2)17-9-8-16(5,20-17)13-7-6-11(3)14(13)15(17)19-12(4)18/h10-11,13-15H,6-9H2,1-5H3/t11-,13+,14+,15+,16+,17+/m1/s1
InChIKeyFYNHTZVEPNLEFD-BIDUZSLOSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate with MolForge

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Related Compounds

[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate
CID 46849785
(5,8-Dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-yl) acetate
CID 345472
[(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
CID 53349919
(7-Methoxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate
CID 70830144
(7-Acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate
CID 76019698
(6-Hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate
CID 126514269
[(2R)-6-methoxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
CID 126514354
[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate
CID 66524319
[(1R,2S,5S,7R,8R)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-yl] acetate
CID 92276272
[(1R,2R,5S,7R,8R)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-yl] acetate
CID 92276273
[(1R,2S,5R,7R,8R)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-yl] acetate
CID 92276274
[(1R,2R,5R,7R,8R)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-yl] acetate
CID 92276275

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate?
The IUPAC name of [(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate (CID 162923068) is [(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate.
What is the SMILES notation for [(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate?
The canonical SMILES for [(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate is CC(=O)O[C@H]1[C@H]2[C@H](C)CC[C@@H]2[C@]2(C)CC[C@@]1(C(C)C)O2.
What is the InChIKey of [(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate?
The InChIKey is FYNHTZVEPNLEFD-BIDUZSLOSA-N. The full InChI is InChI=1S/C17H28O3/c1-10(2)17-9-8-16(5,20-17)13-7-6-11(3)14(13)15(17)19-12(4)18/h10-11,13-15H,6-9H2,1-5H3/t11-,13+,14+,15+,16+,17+/m1/s1.
What are the key properties of [(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate?
[(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] acetate is sourced from PubChem (CID 162923068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).