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

C14H23NO — CID 164685459

IUPAC(1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
SMILESCC(C)C1CC[C@H]2C(C)(C)C[C@H](C#N)[C@@]12O
InChIInChI=1S/C14H23NO/c1-9(2)11-5-6-12-13(3,4)7-10(8-15)14(11,12)16/h9-12,16H,5-7H2,1-4H3/t10-,11?,12+,14-/m1/s1
InChIKeyZQJRRJHCVMEJFT-VFJKSUPXSA-N
MW221.34 g/mol
LogP2.97
Rot. Bonds1

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

(1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile (PubChem CID 164685459) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile.

Molecular Properties

Compound Name(1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
PubChem CID164685459
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
SMILESCC(C)C1CC[C@H]2C(C)(C)C[C@H](C#N)[C@@]12O
InChIInChI=1S/C14H23NO/c1-9(2)11-5-6-12-13(3,4)7-10(8-15)14(11,12)16/h9-12,16H,5-7H2,1-4H3/t10-,11?,12+,14-/m1/s1
InChIKeyZQJRRJHCVMEJFT-VFJKSUPXSA-N
XLogP2.97
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
The IUPAC name of (1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile (CID 164685459) is (1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile.
What is the SMILES notation for (1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
The canonical SMILES for (1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile is CC(C)C1CC[C@H]2C(C)(C)C[C@H](C#N)[C@@]12O.
What is the InChIKey of (1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
The InChIKey is ZQJRRJHCVMEJFT-VFJKSUPXSA-N. The full InChI is InChI=1S/C14H23NO/c1-9(2)11-5-6-12-13(3,4)7-10(8-15)14(11,12)16/h9-12,16H,5-7H2,1-4H3/t10-,11?,12+,14-/m1/s1.
What are the key properties of (1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile?
(1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile has a molecular weight of 221.34 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile is sourced from PubChem (CID 164685459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).