(3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile

C14H21NO — CID 56927085

IUPAC(3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile
SMILESCC1=CC[C@@](C)(C#N)C[C@@H]2[C@H](C)CC[C@@]12O
InChIInChI=1S/C14H21NO/c1-10-4-7-14(16)11(2)5-6-13(3,9-15)8-12(10)14/h5,10,12,16H,4,6-8H2,1-3H3/t10-,12-,13-,14-/m1/s1
InChIKeyYJDYBBSACFMWLZ-FMKGYKFTSA-N
MW219.33 g/mol
LogP3.03
Rot. Bonds

About (3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile

(3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile (PubChem CID 56927085) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile.

Molecular Properties

Compound Name(3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile
PubChem CID56927085
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile
SMILESCC1=CC[C@@](C)(C#N)C[C@@H]2[C@H](C)CC[C@@]12O
InChIInChI=1S/C14H21NO/c1-10-4-7-14(16)11(2)5-6-13(3,9-15)8-12(10)14/h5,10,12,16H,4,6-8H2,1-3H3/t10-,12-,13-,14-/m1/s1
InChIKeyYJDYBBSACFMWLZ-FMKGYKFTSA-N
XLogP3.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile?
The IUPAC name of (3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile (CID 56927085) is (3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile.
What is the SMILES notation for (3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile?
The canonical SMILES for (3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile is CC1=CC[C@@](C)(C#N)C[C@@H]2[C@H](C)CC[C@@]12O.
What is the InChIKey of (3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile?
The InChIKey is YJDYBBSACFMWLZ-FMKGYKFTSA-N. The full InChI is InChI=1S/C14H21NO/c1-10-4-7-14(16)11(2)5-6-13(3,9-15)8-12(10)14/h5,10,12,16H,4,6-8H2,1-3H3/t10-,12-,13-,14-/m1/s1.
What are the key properties of (3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile?
(3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile has a molecular weight of 219.33 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,8aS)-8a-hydroxy-3,5,8-trimethyl-1,2,3,3a,4,6-hexahydroazulene-5-carbonitrile is sourced from PubChem (CID 56927085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).