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

C14H19NO3 — CID 104966827

IUPAC(3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CCC(O)CC1
InChIInChI=1S/C14H19NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-2,9-12,16H,3-8H2/t9?,10?,11-,12+
InChIKeyATOXRUWPOOTMMW-CAODYFQJSA-N
MW249.31 g/mol
LogP1.24
Rot. Bonds1

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

(3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 104966827) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID104966827
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CCC(O)CC1
InChIInChI=1S/C14H19NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-2,9-12,16H,3-8H2/t9?,10?,11-,12+
InChIKeyATOXRUWPOOTMMW-CAODYFQJSA-N
XLogP1.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.24
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-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 104966827) is (3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CCC(O)CC1.
What is the InChIKey of (3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ATOXRUWPOOTMMW-CAODYFQJSA-N. The full InChI is InChI=1S/C14H19NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-2,9-12,16H,3-8H2/t9?,10?,11-,12+.
What are the key properties of (3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 249.31 g/mol, XLogP of 1.24, 1 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)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 104966827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).