(2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile

C14H21NO2 — CID 162497673

IUPAC(2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
SMILESC[C@@H]1CC[C@@]2(C)CC(C#N)C(=O)C(C)(C)[C@@H]2O1
InChIInChI=1S/C14H21NO2/c1-9-5-6-14(4)7-10(8-15)11(16)13(2,3)12(14)17-9/h9-10,12H,5-7H2,1-4H3/t9-,10?,12+,14+/m1/s1
InChIKeyBDTITWZDWDPHRB-OHGXHIJCSA-N
MW235.33 g/mol
LogP2.70
Rot. Bonds

About (2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile

(2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile (PubChem CID 162497673) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
PubChem CID162497673
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
SMILESC[C@@H]1CC[C@@]2(C)CC(C#N)C(=O)C(C)(C)[C@@H]2O1
InChIInChI=1S/C14H21NO2/c1-9-5-6-14(4)7-10(8-15)11(16)13(2,3)12(14)17-9/h9-10,12H,5-7H2,1-4H3/t9-,10?,12+,14+/m1/s1
InChIKeyBDTITWZDWDPHRB-OHGXHIJCSA-N
XLogP2.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
CID 135272623
2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile
CID 135194852
(4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile
CID 138660483
(2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile;(2S,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 163713796
(8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
CID 135272616
cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 11241553
(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
CID 66710133
(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
CID 143295231
5,5-dimethyl-2-oxooxane-3-carbonitrile
CID 134893660
2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
CID 135272626
(4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile
CID 144717063
4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile
CID 138660914

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile?
The IUPAC name of (2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile (CID 162497673) is (2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile.
What is the SMILES notation for (2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile?
The canonical SMILES for (2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile is C[C@@H]1CC[C@@]2(C)CC(C#N)C(=O)C(C)(C)[C@@H]2O1.
What is the InChIKey of (2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile?
The InChIKey is BDTITWZDWDPHRB-OHGXHIJCSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9-5-6-14(4)7-10(8-15)11(16)13(2,3)12(14)17-9/h9-10,12H,5-7H2,1-4H3/t9-,10?,12+,14+/m1/s1.
What are the key properties of (2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile?
(2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile is sourced from PubChem (CID 162497673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).