(4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile

C35H51N3O3 — CID 90088524

About (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile

(4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile (PubChem CID 90088524) has the molecular formula C35H51N3O3 and a molecular weight of 561.81 g/mol. Its IUPAC name is (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile
• PubChem CID: 90088524
• Molecular Formula: C35H51N3O3
• Molecular Weight: 561.81 g/mol
• Exact Mass: 561.39
• IUPAC Name: (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile
• SMILES: CC(=O)/C=C1/[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(c2nnc(C)o2)CCC(C)(C)CC1C
• InChI: InChI=1S/C35H51N3O3/c1-22-19-30(4,5)14-16-35(22,29-38-37-24(3)41-29)17-15-31(6,7)34(11)13-12-26-32(8,9)28(40)25(21-36)20-33(26,10)27(34)18-23(2)39/h18,20,22,26H,12-17,19H2,1-11H3/b27-18-/t22?,26-,33-,34+,35-/m0/s1
• InChIKey: KAGQRASTUWIWDO-LMBXAPPPSA-N
• XLogP: 8.27
• TPSA: 96.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.81
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile?

The IUPAC name of (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile (CID 90088524) is (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile.

What is the SMILES notation for (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile?

The canonical SMILES for (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile is CC(=O)/C=C1/[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(c2nnc(C)o2)CCC(C)(C)CC1C.

What is the InChIKey of (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile?

The InChIKey is KAGQRASTUWIWDO-LMBXAPPPSA-N. The full InChI is InChI=1S/C35H51N3O3/c1-22-19-30(4,5)14-16-35(22,29-38-37-24(3)41-29)17-15-31(6,7)34(11)13-12-26-32(8,9)28(40)25(21-36)20-33(26,10)27(34)18-23(2)39/h18,20,22,26H,12-17,19H2,1-11H3/b27-18-/t22?,26-,33-,34+,35-/m0/s1.

What are the key properties of (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile?

(4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile has a molecular weight of 561.81 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile is sourced from PubChem (CID 90088524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).