[(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate

C16H20O6 — CID 11335822

IUPAC[(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C[C@@H]3C=CC(=O)[C@]2(O3)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H20O6/c1-8(17)19-11-7-9-6-10-4-5-12(18)16(9,20-10)14-13(11)21-15(2,3)22-14/h4-5,9-11,13-14H,6-7H2,1-3H3/t9-,10+,11+,13+,14+,16+/m1/s1
InChIKeyOJKLMEPKRKVAIH-PGVHZBILSA-N
MW308.33 g/mol
LogP1.12
Rot. Bonds1

About [(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate

[(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate (PubChem CID 11335822) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is [(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate
PubChem CID11335822
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name[(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C[C@@H]3C=CC(=O)[C@]2(O3)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H20O6/c1-8(17)19-11-7-9-6-10-4-5-12(18)16(9,20-10)14-13(11)21-15(2,3)22-14/h4-5,9-11,13-14H,6-7H2,1-3H3/t9-,10+,11+,13+,14+,16+/m1/s1
InChIKeyOJKLMEPKRKVAIH-PGVHZBILSA-N
XLogP1.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate?
The IUPAC name of [(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate (CID 11335822) is [(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate.
What is the SMILES notation for [(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate?
The canonical SMILES for [(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate is CC(=O)O[C@H]1C[C@H]2C[C@@H]3C=CC(=O)[C@]2(O3)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate?
The InChIKey is OJKLMEPKRKVAIH-PGVHZBILSA-N. The full InChI is InChI=1S/C16H20O6/c1-8(17)19-11-7-9-6-10-4-5-12(18)16(9,20-10)14-13(11)21-15(2,3)22-14/h4-5,9-11,13-14H,6-7H2,1-3H3/t9-,10+,11+,13+,14+,16+/m1/s1.
What are the key properties of [(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate?
[(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate has a molecular weight of 308.33 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,7S,9R,11R)-4,4-dimethyl-14-oxo-3,5,15-trioxatetracyclo[9.3.1.01,9.02,6]pentadec-12-en-7-yl] acetate is sourced from PubChem (CID 11335822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).