(4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile

C21H25NO2 — CID 155139382

IUPAC(4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)C[C@@](O)(Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C21H25NO2/c1-19(2)17-9-10-21(24,11-15-7-5-4-6-8-15)14-20(17,3)12-16(13-22)18(19)23/h4-8,12,17,24H,9-11,14H2,1-3H3/t17-,20+,21+/m1/s1
InChIKeyQMQPULNGBCLFOC-QMMLZNLJSA-N
MW323.44 g/mol
LogP3.83
Rot. Bonds2

About (4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile

(4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 155139382) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID155139382
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)C[C@@](O)(Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C21H25NO2/c1-19(2)17-9-10-21(24,11-15-7-5-4-6-8-15)14-20(17,3)12-16(13-22)18(19)23/h4-8,12,17,24H,9-11,14H2,1-3H3/t17-,20+,21+/m1/s1
InChIKeyQMQPULNGBCLFOC-QMMLZNLJSA-N
XLogP3.83
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138635084
(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660907
(4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 146237007
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
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)-2-(cyclopropanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187198
(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 146237103
(8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 135187767
(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248434
(4aR,8aR)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248433
(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187675

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of (4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile (CID 155139382) is (4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for (4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(C)C[C@@](O)(Cc3ccccc3)CC[C@H]12.
What is the InChIKey of (4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is QMQPULNGBCLFOC-QMMLZNLJSA-N. The full InChI is InChI=1S/C21H25NO2/c1-19(2)17-9-10-21(24,11-15-7-5-4-6-8-15)14-20(17,3)12-16(13-22)18(19)23/h4-8,12,17,24H,9-11,14H2,1-3H3/t17-,20+,21+/m1/s1.
What are the key properties of (4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
(4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 323.44 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 155139382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).