(2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one

C16H23NO2 — CID 153302235

IUPAC(2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one
SMILES[C-]#[N+]C1=C[C@@]2(CC)CC[C@H](CC)O[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C16H23NO2/c1-6-11-8-9-16(7-2)10-12(17-5)13(18)15(3,4)14(16)19-11/h10-11,14H,6-9H2,1-4H3/t11-,14+,16+/m0/s1
InChIKeyWCSGAJGOHRDPLU-SGIREYDYSA-N
MW261.36 g/mol
LogP3.75
Rot. Bonds2

About (2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one

(2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one (PubChem CID 153302235) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one.

Molecular Properties

Compound Name(2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one
PubChem CID153302235
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one
SMILES[C-]#[N+]C1=C[C@@]2(CC)CC[C@H](CC)O[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C16H23NO2/c1-6-11-8-9-16(7-2)10-12(17-5)13(18)15(3,4)14(16)19-11/h10-11,14H,6-9H2,1-4H3/t11-,14+,16+/m0/s1
InChIKeyWCSGAJGOHRDPLU-SGIREYDYSA-N
XLogP3.75
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one with MolForge

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Related Compounds

(2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one
CID 153302234
(2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione
CID 153302243
(4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one
CID 155617821
3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione
CID 24989260
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-10-isocyano-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 58984475
2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one
CID 58388207
(4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]
CID 166892307
(1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione
CID 58456477
(4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279278
methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 87527450
ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 159483655
(6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one
CID 22794202

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one?
The IUPAC name of (2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one (CID 153302235) is (2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one.
What is the SMILES notation for (2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one?
The canonical SMILES for (2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one is [C-]#[N+]C1=C[C@@]2(CC)CC[C@H](CC)O[C@@H]2C(C)(C)C1=O.
What is the InChIKey of (2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one?
The InChIKey is WCSGAJGOHRDPLU-SGIREYDYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-6-11-8-9-16(7-2)10-12(17-5)13(18)15(3,4)14(16)19-11/h10-11,14H,6-9H2,1-4H3/t11-,14+,16+/m0/s1.
What are the key properties of (2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one?
(2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one has a molecular weight of 261.36 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one is sourced from PubChem (CID 153302235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).