(2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione

C14H17NO3 — CID 153302243

IUPAC(2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione
SMILES[C-]#[N+]C1=C[C@@]2(C)CC(=O)[C@H](C)O[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C14H17NO3/c1-8-10(16)7-14(4)6-9(15-5)11(17)13(2,3)12(14)18-8/h6,8,12H,7H2,1-4H3/t8-,12+,14-/m0/s1
InChIKeyDGCYIFYGAKVREM-PELMWDNLSA-N
MW247.29 g/mol
LogP2.15
Rot. Bonds

About (2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione

(2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione (PubChem CID 153302243) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione.

Molecular Properties

Compound Name(2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione
PubChem CID153302243
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione
SMILES[C-]#[N+]C1=C[C@@]2(C)CC(=O)[C@H](C)O[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C14H17NO3/c1-8-10(16)7-14(4)6-9(15-5)11(17)13(2,3)12(14)18-8/h6,8,12H,7H2,1-4H3/t8-,12+,14-/m0/s1
InChIKeyDGCYIFYGAKVREM-PELMWDNLSA-N
XLogP2.15
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione 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
(4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one
CID 155617821
(2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one
CID 153302235
(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279252
2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one
CID 58388207
(4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279278
(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
(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279208
tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate
CID 153279153
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane
CID 160764250
(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methyl (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;methyl carbonochloridate;hydrochloride
CID 162173984
3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione
CID 24989260

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione?
The IUPAC name of (2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione (CID 153302243) is (2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione.
What is the SMILES notation for (2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione?
The canonical SMILES for (2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione is [C-]#[N+]C1=C[C@@]2(C)CC(=O)[C@H](C)O[C@@H]2C(C)(C)C1=O.
What is the InChIKey of (2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione?
The InChIKey is DGCYIFYGAKVREM-PELMWDNLSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-10(16)7-14(4)6-9(15-5)11(17)13(2,3)12(14)18-8/h6,8,12H,7H2,1-4H3/t8-,12+,14-/m0/s1.
What are the key properties of (2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione?
(2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione has a molecular weight of 247.29 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione is sourced from PubChem (CID 153302243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).