2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate

C33H46O5 — CID 90893897

About 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate

2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate (PubChem CID 90893897) has the molecular formula C33H46O5 and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate.

Molecular Properties

• Compound Name: 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate
• PubChem CID: 90893897
• Molecular Formula: C33H46O5
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.33
• IUPAC Name: 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(OCC(=O)OC2C3CC4CC(C3)CC2C4)C[C@@H]1O
• InChI: InChI=1S/C33H46O5/c1-4-27-9-10-28-23(6-5-11-32(27,28)3)7-8-24-17-33(36,18-29(34)20(24)2)37-19-30(35)38-31-25-13-21-12-22(15-25)16-26(31)14-21/h7-9,21-22,25-26,28-29,31,34,36H,2,4-6,10-19H2,1,3H3/t21?,22?,25?,26?,28-,29-,31?,32+,33-/m0/s1
• InChIKey: GSDFEFZYYWUEHR-UVWDTNQASA-N
• XLogP: 6.17
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate?

The IUPAC name of 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate (CID 90893897) is 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate.

What is the SMILES notation for 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate?

The canonical SMILES for 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate is C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(OCC(=O)OC2C3CC4CC(C3)CC2C4)C[C@@H]1O.

What is the InChIKey of 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate?

The InChIKey is GSDFEFZYYWUEHR-UVWDTNQASA-N. The full InChI is InChI=1S/C33H46O5/c1-4-27-9-10-28-23(6-5-11-32(27,28)3)7-8-24-17-33(36,18-29(34)20(24)2)37-19-30(35)38-31-25-13-21-12-22(15-25)16-26(31)14-21/h7-9,21-22,25-26,28-29,31,34,36H,2,4-6,10-19H2,1,3H3/t21?,22?,25?,26?,28-,29-,31?,32+,33-/m0/s1.

What are the key properties of 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate?

2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate has a molecular weight of 522.73 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate is sourced from PubChem (CID 90893897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).