[(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate

C15H22O5 — CID 163011182

IUPAC[(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]23OC(=O)[C@@H]1[C@]2(C)[C@@H](C)CC[C@@H]3O
InChIInChI=1S/C15H22O5/c1-8-4-5-11(17)15-7-6-10(19-9(2)16)12(13(18)20-15)14(8,15)3/h8,10-12,17H,4-7H2,1-3H3/t8-,10-,11-,12+,14-,15-/m0/s1
InChIKeyZGLCXLBWVBASRA-ZZOQULRCSA-N
MW282.34 g/mol
LogP1.42
Rot. Bonds1

About [(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate

[(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate (PubChem CID 163011182) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is [(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate
PubChem CID163011182
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name[(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]23OC(=O)[C@@H]1[C@]2(C)[C@@H](C)CC[C@@H]3O
InChIInChI=1S/C15H22O5/c1-8-4-5-11(17)15-7-6-10(19-9(2)16)12(13(18)20-15)14(8,15)3/h8,10-12,17H,4-7H2,1-3H3/t8-,10-,11-,12+,14-,15-/m0/s1
InChIKeyZGLCXLBWVBASRA-ZZOQULRCSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate?
The IUPAC name of [(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate (CID 163011182) is [(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate.
What is the SMILES notation for [(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate?
The canonical SMILES for [(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate is CC(=O)O[C@H]1CC[C@@]23OC(=O)[C@@H]1[C@]2(C)[C@@H](C)CC[C@@H]3O.
What is the InChIKey of [(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate?
The InChIKey is ZGLCXLBWVBASRA-ZZOQULRCSA-N. The full InChI is InChI=1S/C15H22O5/c1-8-4-5-11(17)15-7-6-10(19-9(2)16)12(13(18)20-15)14(8,15)3/h8,10-12,17H,4-7H2,1-3H3/t8-,10-,11-,12+,14-,15-/m0/s1.
What are the key properties of [(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate?
[(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate has a molecular weight of 282.34 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,7R,8S)-2-hydroxy-5,6-dimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-8-yl] acetate is sourced from PubChem (CID 163011182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).