(1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one

C10H12O4 — CID 132531287

IUPAC(1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one
SMILESO=C1C=C[C@]23CCOC[C@H](O[C@H]2C1)O3
InChIInChI=1S/C10H12O4/c11-7-1-2-10-3-4-12-6-9(14-10)13-8(10)5-7/h1-2,8-9H,3-6H2/t8-,9+,10-/m0/s1
InChIKeyODPIGQDBBVCXIB-AEJSXWLSSA-N
MW196.20 g/mol
LogP0.42
Rot. Bonds

About (1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one

(1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one (PubChem CID 132531287) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one.

Molecular Properties

Compound Name(1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one
PubChem CID132531287
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one
SMILESO=C1C=C[C@]23CCOC[C@H](O[C@H]2C1)O3
InChIInChI=1S/C10H12O4/c11-7-1-2-10-3-4-12-6-9(14-10)13-8(10)5-7/h1-2,8-9H,3-6H2/t8-,9+,10-/m0/s1
InChIKeyODPIGQDBBVCXIB-AEJSXWLSSA-N
XLogP0.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one?
The IUPAC name of (1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one (CID 132531287) is (1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one.
What is the SMILES notation for (1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one?
The canonical SMILES for (1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one is O=C1C=C[C@]23CCOC[C@H](O[C@H]2C1)O3.
What is the InChIKey of (1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one?
The InChIKey is ODPIGQDBBVCXIB-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H12O4/c11-7-1-2-10-3-4-12-6-9(14-10)13-8(10)5-7/h1-2,8-9H,3-6H2/t8-,9+,10-/m0/s1.
What are the key properties of (1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one?
(1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one has a molecular weight of 196.20 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-7,10,13-trioxatricyclo[6.4.1.01,6]tridec-2-en-4-one is sourced from PubChem (CID 132531287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).