(3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C₁₅H₂₁NO₃ — CID 106131846

About (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 106131846) has the molecular formula C₁₅H₂₁NO₃ and a molecular weight of 263.34 g/mol. Its IUPAC name is (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 106131846
• Molecular Formula: C₁₅H₂₁NO₃
• Molecular Weight: 263.34 g/mol
• Exact Mass: 263.15
• IUPAC Name: (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1[C@H]2CC=CC[C@H]2C(=O)N1CC1CCC(O)CC1
• InChI: InChI=1S/C15H21NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-2,10-13,17H,3-9H2/t10?,11?,12-,13+
• InChIKey: PBCMKOZNPDSOTQ-BPNZPQAUSA-N
• XLogP: 1.49
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	263.34
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 106131846) is (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1CC1CCC(O)CC1.

What is the InChIKey of (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is PBCMKOZNPDSOTQ-BPNZPQAUSA-N. The full InChI is InChI=1S/C15H21NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-2,10-13,17H,3-9H2/t10?,11?,12-,13+.

What are the key properties of (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 263.34 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 106131846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106131846 — identifiers, structure, computed properties (public domain)

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