(4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile

C31H45NO2 — CID 163761172

IUPAC(4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile
SMILESC=C[C@]1(C)CC[C@@]2(C)CCC(C)(C)CC2C1C(=O)C[C@H]1CCC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]12C
InChIInChI=1S/C31H45NO2/c1-8-29(5)14-15-30(6)13-12-28(3,4)18-24(30)26(29)25(33)16-22-10-9-11-23-20(2)27(34)21(19-32)17-31(22,23)7/h8,17,20,22-24,26H,1,9-16,18H2,2-7H3/t20-,22+,23-,24?,26?,29+,30+,31+/m0/s1
InChIKeyLYHYBAQHTQQLPT-XYMLUIEBSA-N
MW463.71 g/mol
LogP7.47
Rot. Bonds4

About (4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile

(4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile (PubChem CID 163761172) has the molecular formula C31H45NO2 and a molecular weight of 463.71 g/mol. Its IUPAC name is (4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile
PubChem CID163761172
Molecular FormulaC31H45NO2
Molecular Weight463.71 g/mol
Exact Mass463.35
IUPAC Name(4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile
SMILESC=C[C@]1(C)CC[C@@]2(C)CCC(C)(C)CC2C1C(=O)C[C@H]1CCC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]12C
InChIInChI=1S/C31H45NO2/c1-8-29(5)14-15-30(6)13-12-28(3,4)18-24(30)26(29)25(33)16-22-10-9-11-23-20(2)27(34)21(19-32)17-31(22,23)7/h8,17,20,22-24,26H,1,9-16,18H2,2-7H3/t20-,22+,23-,24?,26?,29+,30+,31+/m0/s1
InChIKeyLYHYBAQHTQQLPT-XYMLUIEBSA-N
XLogP7.47
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile?
The IUPAC name of (4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile (CID 163761172) is (4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile?
The canonical SMILES for (4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile is C=C[C@]1(C)CC[C@@]2(C)CCC(C)(C)CC2C1C(=O)C[C@H]1CCC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]12C.
What is the InChIKey of (4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile?
The InChIKey is LYHYBAQHTQQLPT-XYMLUIEBSA-N. The full InChI is InChI=1S/C31H45NO2/c1-8-29(5)14-15-30(6)13-12-28(3,4)18-24(30)26(29)25(33)16-22-10-9-11-23-20(2)27(34)21(19-32)17-31(22,23)7/h8,17,20,22-24,26H,1,9-16,18H2,2-7H3/t20-,22+,23-,24?,26?,29+,30+,31+/m0/s1.
What are the key properties of (4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile?
(4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile has a molecular weight of 463.71 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8R,8aR)-8-[2-[(2S,4aR)-2-ethenyl-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-4,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 163761172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).