(2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one

C16H23NO2 — CID 153302234

IUPAC(2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)CC[C@H](C(C)C)O[C@H]2C(C)(C)C1=O
InChIInChI=1S/C16H23NO2/c1-10(2)12-7-8-16(5)9-11(17-6)13(18)15(3,4)14(16)19-12/h9-10,12,14H,7-8H2,1-5H3/t12-,14+,16+/m1/s1
InChIKeyHYPHLHXOOJGOSQ-INWMFGNUSA-N
MW261.37 g/mol
LogP3.61
Rot. Bonds1

About (2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one

(2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one (PubChem CID 153302234) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one.

Molecular Properties

Compound Name(2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one
PubChem CID153302234
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)CC[C@H](C(C)C)O[C@H]2C(C)(C)C1=O
InChIInChI=1S/C16H23NO2/c1-10(2)12-7-8-16(5)9-11(17-6)13(18)15(3,4)14(16)19-12/h9-10,12,14H,7-8H2,1-5H3/t12-,14+,16+/m1/s1
InChIKeyHYPHLHXOOJGOSQ-INWMFGNUSA-N
XLogP3.61
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione
CID 153302243
(2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one
CID 153302235
(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)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one
CID 155617821
(4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279278
tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate
CID 153279153
(4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
CID 152958258
4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
CID 142407579
(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279252
3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione
CID 24989260
(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279208
2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one
CID 58388207

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one?
The IUPAC name of (2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one (CID 153302234) is (2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one.
What is the SMILES notation for (2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one?
The canonical SMILES for (2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one is [C-]#[N+]C1=C[C@]2(C)CC[C@H](C(C)C)O[C@H]2C(C)(C)C1=O.
What is the InChIKey of (2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one?
The InChIKey is HYPHLHXOOJGOSQ-INWMFGNUSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10(2)12-7-8-16(5)9-11(17-6)13(18)15(3,4)14(16)19-12/h9-10,12,14H,7-8H2,1-5H3/t12-,14+,16+/m1/s1.
What are the key properties of (2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one?
(2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one has a molecular weight of 261.37 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one is sourced from PubChem (CID 153302234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).