(4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile

C11H17NO — CID 131154338

IUPAC(4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
SMILESN#C[C@]12CCCC[C@@H]1CCC[C@H]2O
InChIInChI=1S/C11H17NO/c12-8-11-7-2-1-4-9(11)5-3-6-10(11)13/h9-10,13H,1-7H2/t9-,10-,11-/m1/s1
InChIKeyKCSSNERHPUBUTD-GMTAPVOTSA-N
MW179.26 g/mol
LogP2.23
Rot. Bonds

About (4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile

(4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile (PubChem CID 131154338) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile.

Molecular Properties

Compound Name(4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
PubChem CID131154338
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
SMILESN#C[C@]12CCCC[C@@H]1CCC[C@H]2O
InChIInChI=1S/C11H17NO/c12-8-11-7-2-1-4-9(11)5-3-6-10(11)13/h9-10,13H,1-7H2/t9-,10-,11-/m1/s1
InChIKeyKCSSNERHPUBUTD-GMTAPVOTSA-N
XLogP2.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
The IUPAC name of (4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile (CID 131154338) is (4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile.
What is the SMILES notation for (4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
The canonical SMILES for (4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile is N#C[C@]12CCCC[C@@H]1CCC[C@H]2O.
What is the InChIKey of (4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
The InChIKey is KCSSNERHPUBUTD-GMTAPVOTSA-N. The full InChI is InChI=1S/C11H17NO/c12-8-11-7-2-1-4-9(11)5-3-6-10(11)13/h9-10,13H,1-7H2/t9-,10-,11-/m1/s1.
What are the key properties of (4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
(4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile has a molecular weight of 179.26 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile is sourced from PubChem (CID 131154338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).