[(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate

C15H22O8 — CID 10687844

IUPAC[(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C[C@H]3OC(C)(C)O[C@H]3OC(=O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C15H22O8/c1-8(16)18-7-15-6-9-12(22-13(2,3)20-9)19-11(17)10(15)21-14(4,5)23-15/h9-10,12H,6-7H2,1-5H3/t9-,10+,12-,15+/m1/s1
InChIKeyZVNQJOBEJBQYHV-HMDURAKOSA-N
MW330.33 g/mol
LogP0.86
Rot. Bonds2

About [(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate

[(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate (PubChem CID 10687844) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is [(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate
PubChem CID10687844
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name[(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C[C@H]3OC(C)(C)O[C@H]3OC(=O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C15H22O8/c1-8(16)18-7-15-6-9-12(22-13(2,3)20-9)19-11(17)10(15)21-14(4,5)23-15/h9-10,12H,6-7H2,1-5H3/t9-,10+,12-,15+/m1/s1
InChIKeyZVNQJOBEJBQYHV-HMDURAKOSA-N
XLogP0.86
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate?
The IUPAC name of [(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate (CID 10687844) is [(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate?
The canonical SMILES for [(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate is CC(=O)OC[C@@]12C[C@H]3OC(C)(C)O[C@H]3OC(=O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate?
The InChIKey is ZVNQJOBEJBQYHV-HMDURAKOSA-N. The full InChI is InChI=1S/C15H22O8/c1-8(16)18-7-15-6-9-12(22-13(2,3)20-9)19-11(17)10(15)21-14(4,5)23-15/h9-10,12H,6-7H2,1-5H3/t9-,10+,12-,15+/m1/s1.
What are the key properties of [(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate?
[(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate has a molecular weight of 330.33 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,10R)-5,5,12,12-tetramethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-1-yl]methyl acetate is sourced from PubChem (CID 10687844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).