(1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione

C13H18O6 — CID 139117867

IUPAC(1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione
SMILESC[C@]12CC[C@H]3OC(=O)CCC[C@@H]3O[C@@H]1COC(=O)O2
InChIInChI=1S/C13H18O6/c1-13-6-5-9-8(3-2-4-11(14)18-9)17-10(13)7-16-12(15)19-13/h8-10H,2-7H2,1H3/t8-,9+,10+,13-/m0/s1
InChIKeyHOZHJWLHCXVSIJ-WTBMIXGQSA-N
MW270.28 g/mol
LogP1.56
Rot. Bonds

About (1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione

(1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione (PubChem CID 139117867) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione.

Molecular Properties

Compound Name(1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione
PubChem CID139117867
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione
SMILESC[C@]12CC[C@H]3OC(=O)CCC[C@@H]3O[C@@H]1COC(=O)O2
InChIInChI=1S/C13H18O6/c1-13-6-5-9-8(3-2-4-11(14)18-9)17-10(13)7-16-12(15)19-13/h8-10H,2-7H2,1H3/t8-,9+,10+,13-/m0/s1
InChIKeyHOZHJWLHCXVSIJ-WTBMIXGQSA-N
XLogP1.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione?
The IUPAC name of (1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione (CID 139117867) is (1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione.
What is the SMILES notation for (1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione?
The canonical SMILES for (1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione is C[C@]12CC[C@H]3OC(=O)CCC[C@@H]3O[C@@H]1COC(=O)O2.
What is the InChIKey of (1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione?
The InChIKey is HOZHJWLHCXVSIJ-WTBMIXGQSA-N. The full InChI is InChI=1S/C13H18O6/c1-13-6-5-9-8(3-2-4-11(14)18-9)17-10(13)7-16-12(15)19-13/h8-10H,2-7H2,1H3/t8-,9+,10+,13-/m0/s1.
What are the key properties of (1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione?
(1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione has a molecular weight of 270.28 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione is sourced from PubChem (CID 139117867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).