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

C10H13NO3 — CID 10035547

IUPAC(3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2C=C[C@@H]1O
InChIInChI=1S/C10H13NO3/c1-5-7(12)4-3-6-8(5)10(14)11(2)9(6)13/h3-8,12H,1-2H3/t5-,6+,7-,8-/m0/s1
InChIKeyFFZWWPZSIJUBSK-YWIQKCBGSA-N
MW195.22 g/mol
LogP-0.22
Rot. Bonds

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

(3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 10035547) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID10035547
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2C=C[C@@H]1O
InChIInChI=1S/C10H13NO3/c1-5-7(12)4-3-6-8(5)10(14)11(2)9(6)13/h3-8,12H,1-2H3/t5-,6+,7-,8-/m0/s1
InChIKeyFFZWWPZSIJUBSK-YWIQKCBGSA-N
XLogP-0.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.22
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'}

Analyze (3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

5-Hydroxy-2,3,3a,4,5,7a-hexahydro-1H-isoindole-1,3-dione
CID 130791563
(3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione
CID 10399339
(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10899845
(3aS,5S,7aR)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 101788564
(5R)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134835008
(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134858456
(5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134858457
(1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
CID 164670478
(3aS,4R,7aS)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5325739
4-Hydroxy-2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 21633937
2-Methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59962360
4-(1-Hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 67894283

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 10035547) is (3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is C[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2C=C[C@@H]1O.
What is the InChIKey of (3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FFZWWPZSIJUBSK-YWIQKCBGSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5-7(12)4-3-6-8(5)10(14)11(2)9(6)13/h3-8,12H,1-2H3/t5-,6+,7-,8-/m0/s1.
What are the key properties of (3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 10035547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).