(3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H23NO3 — CID 106146189

IUPAC(3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(CCCO)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C15H23NO3/c1-15(2,8-5-9-17)10-16-13(18)11-6-3-4-7-12(11)14(16)19/h3-4,11-12,17H,5-10H2,1-2H3/t11-,12+
InChIKeyYIWQKKLDNIRWNW-TXEJJXNPSA-N
MW265.35 g/mol
LogP1.74
Rot. Bonds5

About (3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 106146189) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID106146189
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(CCCO)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C15H23NO3/c1-15(2,8-5-9-17)10-16-13(18)11-6-3-4-7-12(11)14(16)19/h3-4,11-12,17H,5-10H2,1-2H3/t11-,12+
InChIKeyYIWQKKLDNIRWNW-TXEJJXNPSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 106146189) is (3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)(CCCO)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YIWQKKLDNIRWNW-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2,8-5-9-17)10-16-13(18)11-6-3-4-7-12(11)14(16)19/h3-4,11-12,17H,5-10H2,1-2H3/t11-,12+.
What are the key properties of (3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 265.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 106146189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).