(2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile

C12H19NO2 — CID 10798462

IUPAC(2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile
SMILESC[C@H]1OC2(CCC[C@@](C)(C#N)C2)O[C@@H]1C
InChIInChI=1S/C12H19NO2/c1-9-10(2)15-12(14-9)6-4-5-11(3,7-12)8-13/h9-10H,4-7H2,1-3H3/t9-,10-,11-/m1/s1
InChIKeyBYQYTQZVYLESDZ-GMTAPVOTSA-N
MW209.29 g/mol
LogP2.61
Rot. Bonds

About (2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile

(2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile (PubChem CID 10798462) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile.

Molecular Properties

Compound Name(2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile
PubChem CID10798462
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile
SMILESC[C@H]1OC2(CCC[C@@](C)(C#N)C2)O[C@@H]1C
InChIInChI=1S/C12H19NO2/c1-9-10(2)15-12(14-9)6-4-5-11(3,7-12)8-13/h9-10H,4-7H2,1-3H3/t9-,10-,11-/m1/s1
InChIKeyBYQYTQZVYLESDZ-GMTAPVOTSA-N
XLogP2.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
The IUPAC name of (2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile (CID 10798462) is (2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile.
What is the SMILES notation for (2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
The canonical SMILES for (2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile is C[C@H]1OC2(CCC[C@@](C)(C#N)C2)O[C@@H]1C.
What is the InChIKey of (2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
The InChIKey is BYQYTQZVYLESDZ-GMTAPVOTSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9-10(2)15-12(14-9)6-4-5-11(3,7-12)8-13/h9-10H,4-7H2,1-3H3/t9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
(2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile has a molecular weight of 209.29 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile is sourced from PubChem (CID 10798462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).