(1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol

C12H20O2 — CID 15828396

IUPAC(1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol
SMILESO[C@@]12CCC[C@]3(CCCC[C@@H]3CC1)O2
InChIInChI=1S/C12H20O2/c13-12-8-3-7-11(14-12)6-2-1-4-10(11)5-9-12/h10,13H,1-9H2/t10-,11+,12-/m1/s1
InChIKeyXFGJUNTZDGOUCK-GRYCIOLGSA-N
MW196.29 g/mol
LogP2.60
Rot. Bonds

About (1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol

(1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol (PubChem CID 15828396) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol.

Molecular Properties

Compound Name(1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol
PubChem CID15828396
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol
SMILESO[C@@]12CCC[C@]3(CCCC[C@@H]3CC1)O2
InChIInChI=1S/C12H20O2/c13-12-8-3-7-11(14-12)6-2-1-4-10(11)5-9-12/h10,13H,1-9H2/t10-,11+,12-/m1/s1
InChIKeyXFGJUNTZDGOUCK-GRYCIOLGSA-N
XLogP2.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol?
The IUPAC name of (1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol (CID 15828396) is (1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol.
What is the SMILES notation for (1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol?
The canonical SMILES for (1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol is O[C@@]12CCC[C@]3(CCCC[C@@H]3CC1)O2.
What is the InChIKey of (1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol?
The InChIKey is XFGJUNTZDGOUCK-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H20O2/c13-12-8-3-7-11(14-12)6-2-1-4-10(11)5-9-12/h10,13H,1-9H2/t10-,11+,12-/m1/s1.
What are the key properties of (1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol?
(1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol has a molecular weight of 196.29 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol is sourced from PubChem (CID 15828396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).