[(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate

C31H42O4 — CID 54345364

About [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate

[(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate (PubChem CID 54345364) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
• PubChem CID: 54345364
• Molecular Formula: C31H42O4
• Molecular Weight: 478.67 g/mol
• Exact Mass: 478.31
• IUPAC Name: [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
• SMILES: C=C1CC[C@@H](OC(C)=O)CC1=CC=C1CCC[C@]2(C)C([C@H](C)CC#CC(C)(C)OC(C)=O)=CC[C@@H]12
• InChI: InChI=1S/C31H42O4/c1-21-12-15-27(34-23(3)32)20-26(21)14-13-25-11-9-19-31(7)28(16-17-29(25)31)22(2)10-8-18-30(5,6)35-24(4)33/h13-14,16,22,27,29H,1,9-12,15,17,19-20H2,2-7H3/t22-,27-,29+,31-/m1/s1
• InChIKey: UBYIMVVFPJEXEC-DWZHTTJUSA-N
• XLogP: 7.02
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.67
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate?

The IUPAC name of [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate (CID 54345364) is [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate.

What is the SMILES notation for [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate?

The canonical SMILES for [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate is C=C1CC[C@@H](OC(C)=O)CC1=CC=C1CCC[C@]2(C)C([C@H](C)CC#CC(C)(C)OC(C)=O)=CC[C@@H]12.

What is the InChIKey of [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate?

The InChIKey is UBYIMVVFPJEXEC-DWZHTTJUSA-N. The full InChI is InChI=1S/C31H42O4/c1-21-12-15-27(34-23(3)32)20-26(21)14-13-25-11-9-19-31(7)28(16-17-29(25)31)22(2)10-8-18-30(5,6)35-24(4)33/h13-14,16,22,27,29H,1,9-12,15,17,19-20H2,2-7H3/t22-,27-,29+,31-/m1/s1.

What are the key properties of [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate?

[(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate has a molecular weight of 478.67 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate is sourced from PubChem (CID 54345364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).