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

C12H19NO — CID 10910397

IUPAC(1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
SMILESC[C@@H]1CC[C@H]2C(C)(C)C[C@H](C#N)[C@@]12O
InChIInChI=1S/C12H19NO/c1-8-4-5-10-11(2,3)6-9(7-13)12(8,10)14/h8-10,14H,4-6H2,1-3H3/t8-,9-,10+,12+/m1/s1
InChIKeyAZNJITSIDAOVOM-SVDPJWKOSA-N
MW193.29 g/mol
LogP2.33
Rot. Bonds

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

(1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile (PubChem CID 10910397) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile.

Molecular Properties

Compound Name(1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
PubChem CID10910397
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
SMILESC[C@@H]1CC[C@H]2C(C)(C)C[C@H](C#N)[C@@]12O
InChIInChI=1S/C12H19NO/c1-8-4-5-10-11(2,3)6-9(7-13)12(8,10)14/h8-10,14H,4-6H2,1-3H3/t8-,9-,10+,12+/m1/s1
InChIKeyAZNJITSIDAOVOM-SVDPJWKOSA-N
XLogP2.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
The IUPAC name of (1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile (CID 10910397) is (1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile.
What is the SMILES notation for (1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
The canonical SMILES for (1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile is C[C@@H]1CC[C@H]2C(C)(C)C[C@H](C#N)[C@@]12O.
What is the InChIKey of (1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
The InChIKey is AZNJITSIDAOVOM-SVDPJWKOSA-N. The full InChI is InChI=1S/C12H19NO/c1-8-4-5-10-11(2,3)6-9(7-13)12(8,10)14/h8-10,14H,4-6H2,1-3H3/t8-,9-,10+,12+/m1/s1.
What are the key properties of (1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
(1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile has a molecular weight of 193.29 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile is sourced from PubChem (CID 10910397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).