(1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one

C8H10O4 — CID 100967847

IUPAC(1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
SMILESO=C1OC[C@H]2C[C@@H]1[C@@H]1OCO[C@H]21
InChIInChI=1S/C8H10O4/c9-8-5-1-4(2-10-8)6-7(5)12-3-11-6/h4-7H,1-3H2/t4-,5-,6-,7+/m1/s1
InChIKeyJXOBUUCIFKYZPA-GBNDHIKLSA-N
MW170.16 g/mol
LogP-0.08
Rot. Bonds

About (1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one

(1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one (PubChem CID 100967847) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one.

Molecular Properties

Compound Name(1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
PubChem CID100967847
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
SMILESO=C1OC[C@H]2C[C@@H]1[C@@H]1OCO[C@H]21
InChIInChI=1S/C8H10O4/c9-8-5-1-4(2-10-8)6-7(5)12-3-11-6/h4-7H,1-3H2/t4-,5-,6-,7+/m1/s1
InChIKeyJXOBUUCIFKYZPA-GBNDHIKLSA-N
XLogP-0.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one?
The IUPAC name of (1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one (CID 100967847) is (1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one.
What is the SMILES notation for (1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one?
The canonical SMILES for (1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one is O=C1OC[C@H]2C[C@@H]1[C@@H]1OCO[C@H]21.
What is the InChIKey of (1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one?
The InChIKey is JXOBUUCIFKYZPA-GBNDHIKLSA-N. The full InChI is InChI=1S/C8H10O4/c9-8-5-1-4(2-10-8)6-7(5)12-3-11-6/h4-7H,1-3H2/t4-,5-,6-,7+/m1/s1.
What are the key properties of (1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one?
(1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one has a molecular weight of 170.16 g/mol, XLogP of -0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one is sourced from PubChem (CID 100967847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).