(3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene

C21H29NO2Se — CID 11384213

IUPAC(3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene
SMILESCC1=CCC[C@H](C)[C@]12CC[C@@H]([C@H](C)C[Se]c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C21H29NO2Se/c1-15(14-25-20-10-5-4-9-19(20)22(23)24)18-11-12-21(13-18)16(2)7-6-8-17(21)3/h4-5,7,9-10,15,17-18H,6,8,11-14H2,1-3H3/t15-,17+,18-,21+/m1/s1
InChIKeyOVXAMSLRDLWLGN-HVSHLEFESA-N
MW406.43 g/mol
LogP5.14
Rot. Bonds5

About (3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene

(3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene (PubChem CID 11384213) has the molecular formula C21H29NO2Se and a molecular weight of 406.43 g/mol. Its IUPAC name is (3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene.

Molecular Properties

Compound Name(3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene
PubChem CID11384213
Molecular FormulaC21H29NO2Se
Molecular Weight406.43 g/mol
Exact Mass407.14
IUPAC Name(3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene
SMILESCC1=CCC[C@H](C)[C@]12CC[C@@H]([C@H](C)C[Se]c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C21H29NO2Se/c1-15(14-25-20-10-5-4-9-19(20)22(23)24)18-11-12-21(13-18)16(2)7-6-8-17(21)3/h4-5,7,9-10,15,17-18H,6,8,11-14H2,1-3H3/t15-,17+,18-,21+/m1/s1
InChIKeyOVXAMSLRDLWLGN-HVSHLEFESA-N
XLogP5.14
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[3-methyl-4-(2-nitrophenyl)selanylbutan-2-yl]-phenylsilane
CID 135049500
6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one
CID 11195603
1-hydroxyselanyl-2-nitrobenzene
CID 15565401
N-[(1-cyclopropylcyclopropyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 103841179
(2-nitrophenyl) selenohypochlorite
CID 71359588
N-methyl-N-(2-nitrophenyl)selanylmethanamine
CID 14947914
4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one
CID 88611297
azanide;1,2-dinitrobenzene;platinum
CID 158959684
N-(2-nitrophenyl)-3-piperidin-3-ylbutanamide
CID 81048657
1-methyl-2-nitrobenzene;2-methylpropan-1-amine
CID 22279203
1-cyclopropyl-N-methyl-4-(2-nitrophenyl)butan-1-amine
CID 63355466
(1R)-1-cyclohexyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 81384906

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene?
The IUPAC name of (3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene (CID 11384213) is (3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene.
What is the SMILES notation for (3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene?
The canonical SMILES for (3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene is CC1=CCC[C@H](C)[C@]12CC[C@@H]([C@H](C)C[Se]c1ccccc1[N+](=O)[O-])C2.
What is the InChIKey of (3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene?
The InChIKey is OVXAMSLRDLWLGN-HVSHLEFESA-N. The full InChI is InChI=1S/C21H29NO2Se/c1-15(14-25-20-10-5-4-9-19(20)22(23)24)18-11-12-21(13-18)16(2)7-6-8-17(21)3/h4-5,7,9-10,15,17-18H,6,8,11-14H2,1-3H3/t15-,17+,18-,21+/m1/s1.
What are the key properties of (3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene?
(3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene has a molecular weight of 406.43 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-6,10-dimethyl-3-[(2S)-1-(2-nitrophenyl)selanylpropan-2-yl]spiro[4.5]dec-9-ene is sourced from PubChem (CID 11384213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).