(1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one

C55H82O — CID 91376757

About (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one

(1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one (PubChem CID 91376757) has the molecular formula C55H82O and a molecular weight of 759.26 g/mol. Its IUPAC name is (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one.

Molecular Properties

• Compound Name: (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
• PubChem CID: 91376757
• Molecular Formula: C55H82O
• Molecular Weight: 759.26 g/mol
• Exact Mass: 758.64
• IUPAC Name: (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
• SMILES: C=C1/C(=C/C=C2\CCC[C@]3(C)C([C@H](C)/C=C/C(=O)C4CC4)CC[C@@H]23)C[C@@H](C)C[C@@H]1C.C[C@H](/C=C/CC1CC1)[C@H]1CC[C@H]2/C(=C/C=C3CCCCC3)CCC[C@]12C
• InChI: InChI=1S/C29H42O.C26H40/c1-19-17-21(3)22(4)25(18-19)12-9-23-7-6-16-29(5)26(13-14-27(23)29)20(2)8-15-28(30)24-10-11-24;1-20(8-6-11-22-13-14-22)24-17-18-25-23(12-7-19-26(24,25)2)16-15-21-9-4-3-5-10-21/h8-9,12,15,19-21,24,26-27H,4,6-7,10-11,13-14,16-18H2,1-3,5H3;6,8,15-16,20,22,24-25H,3-5,7,9-14,17-19H2,1-2H3/b15-8+,23-9+,25-12+;8-6+,23-16+/t19-,20+,21-,26?,27-,29+;20-,24-,25+,26-/m01/s1
• InChIKey: YIMJTGCXYKOZRB-VPJNXLHBSA-N
• XLogP: 15.86
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.26
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one?

The IUPAC name of (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one (CID 91376757) is (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one.

What is the SMILES notation for (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one?

The canonical SMILES for (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one is C=C1/C(=C/C=C2\CCC[C@]3(C)C([C@H](C)/C=C/C(=O)C4CC4)CC[C@@H]23)C[C@@H](C)C[C@@H]1C.C[C@H](/C=C/CC1CC1)[C@H]1CC[C@H]2/C(=C/C=C3CCCCC3)CCC[C@]12C.

What is the InChIKey of (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one?

The InChIKey is YIMJTGCXYKOZRB-VPJNXLHBSA-N. The full InChI is InChI=1S/C29H42O.C26H40/c1-19-17-21(3)22(4)25(18-19)12-9-23-7-6-16-29(5)26(13-14-27(23)29)20(2)8-15-28(30)24-10-11-24;1-20(8-6-11-22-13-14-22)24-17-18-25-23(12-7-19-26(24,25)2)16-15-21-9-4-3-5-10-21/h8-9,12,15,19-21,24,26-27H,4,6-7,10-11,13-14,16-18H2,1-3,5H3;6,8,15-16,20,22,24-25H,3-5,7,9-14,17-19H2,1-2H3/b15-8+,23-9+,25-12+;8-6+,23-16+/t19-,20+,21-,26?,27-,29+;20-,24-,25+,26-/m01/s1.

What are the key properties of (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one?

(1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one has a molecular weight of 759.26 g/mol, XLogP of 15.86, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one is sourced from PubChem (CID 91376757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).