[(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate

C13H16O6 — CID 22953300

IUPAC[(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@]2(C)O[C@@]3(C)OC(=O)[C@H]4C[C@@H]1[C@@H]2[C@@H]43
InChIInChI=1S/C13H16O6/c1-5(14)16-11-7-4-6-8-9(7)13(3,18-11)19-12(8,2)17-10(6)15/h6-9,11H,4H2,1-3H3/t6-,7+,8+,9+,11+,12+,13-/m0/s1
InChIKeyLTKSDCMWOMFUTK-XTINFREHSA-N
MW268.26 g/mol
LogP0.79
Rot. Bonds1

About [(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate

[(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate (PubChem CID 22953300) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate
PubChem CID22953300
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@]2(C)O[C@@]3(C)OC(=O)[C@H]4C[C@@H]1[C@@H]2[C@@H]43
InChIInChI=1S/C13H16O6/c1-5(14)16-11-7-4-6-8-9(7)13(3,18-11)19-12(8,2)17-10(6)15/h6-9,11H,4H2,1-3H3/t6-,7+,8+,9+,11+,12+,13-/m0/s1
InChIKeyLTKSDCMWOMFUTK-XTINFREHSA-N
XLogP0.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate?
The IUPAC name of [(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate (CID 22953300) is [(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate.
What is the SMILES notation for [(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate?
The canonical SMILES for [(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate is CC(=O)O[C@@H]1O[C@@]2(C)O[C@@]3(C)OC(=O)[C@H]4C[C@@H]1[C@@H]2[C@@H]43.
What is the InChIKey of [(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate?
The InChIKey is LTKSDCMWOMFUTK-XTINFREHSA-N. The full InChI is InChI=1S/C13H16O6/c1-5(14)16-11-7-4-6-8-9(7)13(3,18-11)19-12(8,2)17-10(6)15/h6-9,11H,4H2,1-3H3/t6-,7+,8+,9+,11+,12+,13-/m0/s1.
What are the key properties of [(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate?
[(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate has a molecular weight of 268.26 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,6S,9S,10S,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate is sourced from PubChem (CID 22953300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).