(4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide

C21H39NO — CID 67614500

IUPAC(4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide
SMILESC[C@H](CCC(N)=O)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C21H39NO/c1-15(8-12-19(22)23)7-10-17-16(2)9-11-18-20(3,4)13-6-14-21(17,18)5/h15-18H,6-14H2,1-5H3,(H2,22,23)/t15-,16-,17-,18-,21+/m0/s1
InChIKeyUGPFWDBOLRAEKG-ZZAJSIFASA-N
MW321.55 g/mol
LogP5.55
Rot. Bonds6

About (4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide

(4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide (PubChem CID 67614500) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is (4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide.

Molecular Properties

Compound Name(4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide
PubChem CID67614500
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name(4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide
SMILESC[C@H](CCC(N)=O)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C21H39NO/c1-15(8-12-19(22)23)7-10-17-16(2)9-11-18-20(3,4)13-6-14-21(17,18)5/h15-18H,6-14H2,1-5H3,(H2,22,23)/t15-,16-,17-,18-,21+/m0/s1
InChIKeyUGPFWDBOLRAEKG-ZZAJSIFASA-N
XLogP5.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide with MolForge

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Related Compounds

ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667500
(6S)-8-[(1R,2S,4bR,10aR)-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-1-yl]-6-methyloctan-2-one
CID 91752443
(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid
CID 175247701
2-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970
(1S,2R,4bR,10aR)-1-[(3S)-3,7-dimethylnonyl]-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 91752429
[5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate
CID 166980234
(Z)-5-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 124521290
(8aR)-1-ethyl-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91148268
(3S)-5-[(1R,2S,4aR,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 91753171
methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134970540
(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 57219615
cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane
CID 162940926

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide?
The IUPAC name of (4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide (CID 67614500) is (4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide.
What is the SMILES notation for (4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide?
The canonical SMILES for (4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide is C[C@H](CCC(N)=O)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of (4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide?
The InChIKey is UGPFWDBOLRAEKG-ZZAJSIFASA-N. The full InChI is InChI=1S/C21H39NO/c1-15(8-12-19(22)23)7-10-17-16(2)9-11-18-20(3,4)13-6-14-21(17,18)5/h15-18H,6-14H2,1-5H3,(H2,22,23)/t15-,16-,17-,18-,21+/m0/s1.
What are the key properties of (4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide?
(4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide has a molecular weight of 321.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide is sourced from PubChem (CID 67614500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).