(2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile

C21H31N — CID 44566852

IUPAC(2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile
SMILESC=C(C)/C=C/[C@]12C[C@H](C)[C@H]3CC[C@](C)(C#N)[C@@H](CC[C@H]1C)[C@@H]32
InChIInChI=1S/C21H31N/c1-14(2)8-11-21-12-15(3)17-9-10-20(5,13-22)18(19(17)21)7-6-16(21)4/h8,11,15-19H,1,6-7,9-10,12H2,2-5H3/b11-8+/t15-,16+,17+,18-,19+,20+,21-/m0/s1
InChIKeySSFDJDHBZVHNKM-SSBPHEBUSA-N
MW297.49 g/mol
LogP5.75
Rot. Bonds2

About (2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile

(2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile (PubChem CID 44566852) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile.

Molecular Properties

Compound Name(2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile
PubChem CID44566852
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile
SMILESC=C(C)/C=C/[C@]12C[C@H](C)[C@H]3CC[C@](C)(C#N)[C@@H](CC[C@H]1C)[C@@H]32
InChIInChI=1S/C21H31N/c1-14(2)8-11-21-12-15(3)17-9-10-20(5,13-22)18(19(17)21)7-6-16(21)4/h8,11,15-19H,1,6-7,9-10,12H2,2-5H3/b11-8+/t15-,16+,17+,18-,19+,20+,21-/m0/s1
InChIKeySSFDJDHBZVHNKM-SSBPHEBUSA-N
XLogP5.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile?
The IUPAC name of (2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile (CID 44566852) is (2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile.
What is the SMILES notation for (2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile?
The canonical SMILES for (2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile is C=C(C)/C=C/[C@]12C[C@H](C)[C@H]3CC[C@](C)(C#N)[C@@H](CC[C@H]1C)[C@@H]32.
What is the InChIKey of (2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile?
The InChIKey is SSFDJDHBZVHNKM-SSBPHEBUSA-N. The full InChI is InChI=1S/C21H31N/c1-14(2)8-11-21-12-15(3)17-9-10-20(5,13-22)18(19(17)21)7-6-16(21)4/h8,11,15-19H,1,6-7,9-10,12H2,2-5H3/b11-8+/t15-,16+,17+,18-,19+,20+,21-/m0/s1.
What are the key properties of (2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile?
(2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile has a molecular weight of 297.49 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5a,6,7,8,8b-decahydroacenaphthylene-5-carbonitrile is sourced from PubChem (CID 44566852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).