(1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione

C7H6O7 — CID 171753799

IUPAC(1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione
SMILESO=C1OC[C@H]2O[C@@H]3OC(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C7H6O7/c8-6-10-1-2-3(12-6)4-5(11-2)14-7(9)13-4/h2-5H,1H2/t2-,3+,4-,5-/m1/s1
InChIKeyHXHBPEIVUQEZLM-KKQCNMDGSA-N
MW202.12 g/mol
LogP-0.22
Rot. Bonds

About (1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione

(1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione (PubChem CID 171753799) has the molecular formula C7H6O7 and a molecular weight of 202.12 g/mol. Its IUPAC name is (1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione.

Molecular Properties

Compound Name(1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione
PubChem CID171753799
Molecular FormulaC7H6O7
Molecular Weight202.12 g/mol
Exact Mass202.01
IUPAC Name(1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione
SMILESO=C1OC[C@H]2O[C@@H]3OC(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C7H6O7/c8-6-10-1-2-3(12-6)4-5(11-2)14-7(9)13-4/h2-5H,1H2/t2-,3+,4-,5-/m1/s1
InChIKeyHXHBPEIVUQEZLM-KKQCNMDGSA-N
XLogP-0.22
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.12
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione?
The IUPAC name of (1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione (CID 171753799) is (1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione.
What is the SMILES notation for (1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione?
The canonical SMILES for (1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione is O=C1OC[C@H]2O[C@@H]3OC(=O)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione?
The InChIKey is HXHBPEIVUQEZLM-KKQCNMDGSA-N. The full InChI is InChI=1S/C7H6O7/c8-6-10-1-2-3(12-6)4-5(11-2)14-7(9)13-4/h2-5H,1H2/t2-,3+,4-,5-/m1/s1.
What are the key properties of (1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione?
(1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione has a molecular weight of 202.12 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione is sourced from PubChem (CID 171753799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).