(1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile

C13H21NO — CID 164684528

IUPAC(1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
SMILESCCC1CC[C@H]2C(C)(C)C[C@H](C#N)[C@@]12O
InChIInChI=1S/C13H21NO/c1-4-9-5-6-11-12(2,3)7-10(8-14)13(9,11)15/h9-11,15H,4-7H2,1-3H3/t9?,10-,11+,13+/m1/s1
InChIKeyGDELPVROVDNIPS-MPNXRLBESA-N
MW207.32 g/mol
LogP2.72
Rot. Bonds1

About (1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile

(1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile (PubChem CID 164684528) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile.

Molecular Properties

Compound Name(1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
PubChem CID164684528
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
SMILESCCC1CC[C@H]2C(C)(C)C[C@H](C#N)[C@@]12O
InChIInChI=1S/C13H21NO/c1-4-9-5-6-11-12(2,3)7-10(8-14)13(9,11)15/h9-11,15H,4-7H2,1-3H3/t9?,10-,11+,13+/m1/s1
InChIKeyGDELPVROVDNIPS-MPNXRLBESA-N
XLogP2.72
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
The IUPAC name of (1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile (CID 164684528) is (1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile.
What is the SMILES notation for (1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
The canonical SMILES for (1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile is CCC1CC[C@H]2C(C)(C)C[C@H](C#N)[C@@]12O.
What is the InChIKey of (1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
The InChIKey is GDELPVROVDNIPS-MPNXRLBESA-N. The full InChI is InChI=1S/C13H21NO/c1-4-9-5-6-11-12(2,3)7-10(8-14)13(9,11)15/h9-11,15H,4-7H2,1-3H3/t9?,10-,11+,13+/m1/s1.
What are the key properties of (1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
(1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile has a molecular weight of 207.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile is sourced from PubChem (CID 164684528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).