[(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate

C13H14O8 — CID 23264924

IUPAC[(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate
SMILESCC(=O)OC1OC(=O)[C@H]2[C@@H]3C(=O)OC(OC(C)=O)[C@@H]3C[C@@H]12
InChIInChI=1S/C13H14O8/c1-4(14)18-12-6-3-7-9(8(6)10(16)20-12)11(17)21-13(7)19-5(2)15/h6-9,12-13H,3H2,1-2H3/t6-,7-,8-,9-,12?,13?/m1/s1
InChIKeyRRCGWNCQBDWMNS-PLFLWAQMSA-N
MW298.25 g/mol
LogP-0.25
Rot. Bonds2

About [(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate

[(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate (PubChem CID 23264924) has the molecular formula C13H14O8 and a molecular weight of 298.25 g/mol. Its IUPAC name is [(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate
PubChem CID23264924
Molecular FormulaC13H14O8
Molecular Weight298.25 g/mol
Exact Mass298.07
IUPAC Name[(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate
SMILESCC(=O)OC1OC(=O)[C@H]2[C@@H]3C(=O)OC(OC(C)=O)[C@@H]3C[C@@H]12
InChIInChI=1S/C13H14O8/c1-4(14)18-12-6-3-7-9(8(6)10(16)20-12)11(17)21-13(7)19-5(2)15/h6-9,12-13H,3H2,1-2H3/t6-,7-,8-,9-,12?,13?/m1/s1
InChIKeyRRCGWNCQBDWMNS-PLFLWAQMSA-N
XLogP-0.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate?
The IUPAC name of [(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate (CID 23264924) is [(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate.
What is the SMILES notation for [(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate?
The canonical SMILES for [(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate is CC(=O)OC1OC(=O)[C@H]2[C@@H]3C(=O)OC(OC(C)=O)[C@@H]3C[C@@H]12.
What is the InChIKey of [(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate?
The InChIKey is RRCGWNCQBDWMNS-PLFLWAQMSA-N. The full InChI is InChI=1S/C13H14O8/c1-4(14)18-12-6-3-7-9(8(6)10(16)20-12)11(17)21-13(7)19-5(2)15/h6-9,12-13H,3H2,1-2H3/t6-,7-,8-,9-,12?,13?/m1/s1.
What are the key properties of [(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate?
[(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate has a molecular weight of 298.25 g/mol, XLogP of -0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,8R)-9-acetyloxy-3,11-dioxo-4,10-dioxatricyclo[6.3.0.02,6]undecan-5-yl] acetate is sourced from PubChem (CID 23264924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).