(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile

C14H19NO2 — CID 138660907

IUPAC(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C[C@H](O)CC[C@@H]12
InChIInChI=1S/C14H19NO2/c1-13(2)11-5-4-10(16)7-14(11,3)6-9(8-15)12(13)17/h6,10-11,16H,4-5,7H2,1-3H3/t10-,11+,14-/m1/s1
InChIKeyKQAMURZIXUIAEQ-UHIISALHSA-N
MW233.31 g/mol
LogP2.21
Rot. Bonds

About (4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile

(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile (PubChem CID 138660907) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
PubChem CID138660907
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C[C@H](O)CC[C@@H]12
InChIInChI=1S/C14H19NO2/c1-13(2)11-5-4-10(16)7-14(11,3)6-9(8-15)12(13)17/h6,10-11,16H,4-5,7H2,1-3H3/t10-,11+,14-/m1/s1
InChIKeyKQAMURZIXUIAEQ-UHIISALHSA-N
XLogP2.21
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R,4aS,8aR)-7-cyano-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl]-N-methylacetamide
CID 138660433
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
(4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138635084
(4aR,8aS)-2-(cyclopropanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187198
(8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 135187767
(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 146237103
(4aS,8aR)-2-[(2S)-2-fluoropropanoyl]-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187387
(4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 155139382
(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187675
(4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138660422
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 146237042
(4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 146237007

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile?
The IUPAC name of (4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile (CID 138660907) is (4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile.
What is the SMILES notation for (4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile?
The canonical SMILES for (4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)C[C@H](O)CC[C@@H]12.
What is the InChIKey of (4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile?
The InChIKey is KQAMURZIXUIAEQ-UHIISALHSA-N. The full InChI is InChI=1S/C14H19NO2/c1-13(2)11-5-4-10(16)7-14(11,3)6-9(8-15)12(13)17/h6,10-11,16H,4-5,7H2,1-3H3/t10-,11+,14-/m1/s1.
What are the key properties of (4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile?
(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile is sourced from PubChem (CID 138660907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).