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

C14H20O6 — CID 139117866

IUPAC(1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione
SMILESC[C@]12CC[C@H]3OC(=O)CCC[C@]3(C)O[C@@H]1COC(=O)O2
InChIInChI=1S/C14H20O6/c1-13-6-3-4-11(15)18-9(13)5-7-14(2)10(19-13)8-17-12(16)20-14/h9-10H,3-8H2,1-2H3/t9-,10-,13+,14+/m1/s1
InChIKeyBGDDFNOPQRFUOU-JYILRKAJSA-N
MW284.31 g/mol
LogP1.95
Rot. Bonds

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

(1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione (PubChem CID 139117866) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is (1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione.

Molecular Properties

Compound Name(1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione
PubChem CID139117866
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione
SMILESC[C@]12CC[C@H]3OC(=O)CCC[C@]3(C)O[C@@H]1COC(=O)O2
InChIInChI=1S/C14H20O6/c1-13-6-3-4-11(15)18-9(13)5-7-14(2)10(19-13)8-17-12(16)20-14/h9-10H,3-8H2,1-2H3/t9-,10-,13+,14+/m1/s1
InChIKeyBGDDFNOPQRFUOU-JYILRKAJSA-N
XLogP1.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.95
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)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione?
The IUPAC name of (1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione (CID 139117866) is (1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione.
What is the SMILES notation for (1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione?
The canonical SMILES for (1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione is C[C@]12CC[C@H]3OC(=O)CCC[C@]3(C)O[C@@H]1COC(=O)O2.
What is the InChIKey of (1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione?
The InChIKey is BGDDFNOPQRFUOU-JYILRKAJSA-N. The full InChI is InChI=1S/C14H20O6/c1-13-6-3-4-11(15)18-9(13)5-7-14(2)10(19-13)8-17-12(16)20-14/h9-10H,3-8H2,1-2H3/t9-,10-,13+,14+/m1/s1.
What are the key properties of (1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione?
(1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione has a molecular weight of 284.31 g/mol, XLogP of 1.95, 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)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione is sourced from PubChem (CID 139117866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).