(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane

C9H14O — CID 58077971

IUPAC(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane
SMILESC1C[C@H]2C[C@@H]1[C@H]1COC[C@@H]21
InChIInChI=1S/C9H14O/c1-2-7-3-6(1)8-4-10-5-9(7)8/h6-9H,1-5H2/t6-,7+,8-,9+
InChIKeyCGRKFVNKMZHBCO-SPJNRGJMSA-N
MW138.21 g/mol
LogP1.68
Rot. Bonds

About (1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane

(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane (PubChem CID 58077971) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane
PubChem CID58077971
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane
SMILESC1C[C@H]2C[C@@H]1[C@H]1COC[C@@H]21
InChIInChI=1S/C9H14O/c1-2-7-3-6(1)8-4-10-5-9(7)8/h6-9H,1-5H2/t6-,7+,8-,9+
InChIKeyCGRKFVNKMZHBCO-SPJNRGJMSA-N
XLogP1.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane (CID 58077971) is (1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane is C1C[C@H]2C[C@@H]1[C@H]1COC[C@@H]21.
What is the InChIKey of (1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane?
The InChIKey is CGRKFVNKMZHBCO-SPJNRGJMSA-N. The full InChI is InChI=1S/C9H14O/c1-2-7-3-6(1)8-4-10-5-9(7)8/h6-9H,1-5H2/t6-,7+,8-,9+.
What are the key properties of (1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane?
(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane has a molecular weight of 138.21 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 58077971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).