(1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile

C14H21NO2 — CID 58971065

IUPAC(1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile
SMILESCC(C)[C@H]1CC(=O)[C@]2(C)[C@@H](O)C[C@@H](C#N)[C@@H]2C1
InChIInChI=1S/C14H21NO2/c1-8(2)9-4-11-10(7-15)6-13(17)14(11,3)12(16)5-9/h8-11,13,17H,4-6H2,1-3H3/t9-,10+,11+,13+,14-/m1/s1
InChIKeyQKQHZFYMQKVSSW-VSEIDBEKSA-N
MW235.33 g/mol
LogP2.15
Rot. Bonds1

About (1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile

(1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile (PubChem CID 58971065) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile.

Molecular Properties

Compound Name(1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile
PubChem CID58971065
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile
SMILESCC(C)[C@H]1CC(=O)[C@]2(C)[C@@H](O)C[C@@H](C#N)[C@@H]2C1
InChIInChI=1S/C14H21NO2/c1-8(2)9-4-11-10(7-15)6-13(17)14(11,3)12(16)5-9/h8-11,13,17H,4-6H2,1-3H3/t9-,10+,11+,13+,14-/m1/s1
InChIKeyQKQHZFYMQKVSSW-VSEIDBEKSA-N
XLogP2.15
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile?
The IUPAC name of (1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile (CID 58971065) is (1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile.
What is the SMILES notation for (1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile?
The canonical SMILES for (1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile is CC(C)[C@H]1CC(=O)[C@]2(C)[C@@H](O)C[C@@H](C#N)[C@@H]2C1.
What is the InChIKey of (1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile?
The InChIKey is QKQHZFYMQKVSSW-VSEIDBEKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-8(2)9-4-11-10(7-15)6-13(17)14(11,3)12(16)5-9/h8-11,13,17H,4-6H2,1-3H3/t9-,10+,11+,13+,14-/m1/s1.
What are the key properties of (1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile?
(1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6R,7aS)-3-hydroxy-3a-methyl-4-oxo-6-propan-2-yl-2,3,5,6,7,7a-hexahydro-1H-indene-1-carbonitrile is sourced from PubChem (CID 58971065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).