(1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one

C9H12O4 — CID 54763780

IUPAC(1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one
SMILESO=C1OC[C@H]2[C@@H]3COCOC[C@@H]3[C@@H]12
InChIInChI=1S/C9H12O4/c10-9-8-6-2-12-4-11-1-5(6)7(8)3-13-9/h5-8H,1-4H2/t5-,6+,7+,8-/m1/s1
InChIKeyBOKPTBKDRHXQLH-VGRMVHKJSA-N
MW184.19 g/mol
LogP0.03
Rot. Bonds

About (1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one

(1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one (PubChem CID 54763780) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one
PubChem CID54763780
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one
SMILESO=C1OC[C@H]2[C@@H]3COCOC[C@@H]3[C@@H]12
InChIInChI=1S/C9H12O4/c10-9-8-6-2-12-4-11-1-5(6)7(8)3-13-9/h5-8H,1-4H2/t5-,6+,7+,8-/m1/s1
InChIKeyBOKPTBKDRHXQLH-VGRMVHKJSA-N
XLogP0.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one?
The IUPAC name of (1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one (CID 54763780) is (1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one?
The canonical SMILES for (1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one is O=C1OC[C@H]2[C@@H]3COCOC[C@@H]3[C@@H]12.
What is the InChIKey of (1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one?
The InChIKey is BOKPTBKDRHXQLH-VGRMVHKJSA-N. The full InChI is InChI=1S/C9H12O4/c10-9-8-6-2-12-4-11-1-5(6)7(8)3-13-9/h5-8H,1-4H2/t5-,6+,7+,8-/m1/s1.
What are the key properties of (1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one?
(1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one has a molecular weight of 184.19 g/mol, XLogP of 0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4,9,11-trioxatricyclo[5.5.0.02,6]dodecan-3-one is sourced from PubChem (CID 54763780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).