(4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one

C21H27NO — CID 155617808

IUPAC(4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one
SMILES[C-]#[N+]C1C[C@]2(C)CC(Cc3ccccc3)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C21H27NO/c1-20(2)18-11-10-16(12-15-8-6-5-7-9-15)13-21(18,3)14-17(22-4)19(20)23/h5-9,16-18H,10-14H2,1-3H3/t16?,17?,18-,21-/m0/s1
InChIKeyZEDBPBZOEBSWLW-XVAHUTHZSA-N
MW309.45 g/mol
LogP4.94
Rot. Bonds2

About (4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one

(4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one (PubChem CID 155617808) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one
PubChem CID155617808
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one
SMILES[C-]#[N+]C1C[C@]2(C)CC(Cc3ccccc3)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C21H27NO/c1-20(2)18-11-10-16(12-15-8-6-5-7-9-15)13-21(18,3)14-17(22-4)19(20)23/h5-9,16-18H,10-14H2,1-3H3/t16?,17?,18-,21-/m0/s1
InChIKeyZEDBPBZOEBSWLW-XVAHUTHZSA-N
XLogP4.94
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138635084
(2S,5R)-5-benzyl-2-methylpiperidine
CID 130765176
cyclopropylmethylbenzene;ethane;methane
CID 142248267
6-benzyl-2,3-dihydroxycyclodecan-1-one
CID 22319895
3-benzyl-1-methylcyclopentane-1-carbonitrile
CID 142227869
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
4-benzyl-2-(methoxymethyl)-2-methylpiperidine
CID 117258529
6-benzylcyclodecan-1-one
CID 22319830
2-benzyl-1,3,3-trimethylpiperidin-4-one
CID 21448643
5-benzyl-2-bromo-2-methylcyclopentan-1-one
CID 163734589
5-benzyl-2-methylcyclohexan-1-ol
CID 174712973

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one?
The IUPAC name of (4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one (CID 155617808) is (4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one?
The canonical SMILES for (4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one is [C-]#[N+]C1C[C@]2(C)CC(Cc3ccccc3)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one?
The InChIKey is ZEDBPBZOEBSWLW-XVAHUTHZSA-N. The full InChI is InChI=1S/C21H27NO/c1-20(2)18-11-10-16(12-15-8-6-5-7-9-15)13-21(18,3)14-17(22-4)19(20)23/h5-9,16-18H,10-14H2,1-3H3/t16?,17?,18-,21-/m0/s1.
What are the key properties of (4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one?
(4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one has a molecular weight of 309.45 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one is sourced from PubChem (CID 155617808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).