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

C16H23NO3 — CID 104963183

IUPAC(3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CC1CCCCC1CO
InChIInChI=1S/C16H23NO3/c18-10-12-6-2-1-5-11(12)9-17-15(19)13-7-3-4-8-14(13)16(17)20/h3-4,11-14,18H,1-2,5-10H2/t11?,12?,13-,14+
InChIKeyCPJGJMVWWXYODQ-LLZFXZEUSA-N
MW277.36 g/mol
LogP1.74
Rot. Bonds3

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

(3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 104963183) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID104963183
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CC1CCCCC1CO
InChIInChI=1S/C16H23NO3/c18-10-12-6-2-1-5-11(12)9-17-15(19)13-7-3-4-8-14(13)16(17)20/h3-4,11-14,18H,1-2,5-10H2/t11?,12?,13-,14+
InChIKeyCPJGJMVWWXYODQ-LLZFXZEUSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
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-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 104963183) is (3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1CC1CCCCC1CO.
What is the InChIKey of (3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CPJGJMVWWXYODQ-LLZFXZEUSA-N. The full InChI is InChI=1S/C16H23NO3/c18-10-12-6-2-1-5-11(12)9-17-15(19)13-7-3-4-8-14(13)16(17)20/h3-4,11-14,18H,1-2,5-10H2/t11?,12?,13-,14+.
What are the key properties of (3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 277.36 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 104963183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).