(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H21NO4 — CID 6710255

IUPAC(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(CO)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H21NO4/c1-11-7-13-16(15(10-21)14(11)9-20)18(23)19(17(13)22)8-12-5-3-2-4-6-12/h2-6,13,15-16,20-21H,7-10H2,1H3/t13-,15+,16-/m1/s1
InChIKeyOWSFOAQNKUTNBQ-VNQPRFMTSA-N
MW315.37 g/mol
LogP1.11
Rot. Bonds4

About (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6710255) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6710255
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(CO)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H21NO4/c1-11-7-13-16(15(10-21)14(11)9-20)18(23)19(17(13)22)8-12-5-3-2-4-6-12/h2-6,13,15-16,20-21H,7-10H2,1H3/t13-,15+,16-/m1/s1
InChIKeyOWSFOAQNKUTNBQ-VNQPRFMTSA-N
XLogP1.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6710255) is (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(CO)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OWSFOAQNKUTNBQ-VNQPRFMTSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-7-13-16(15(10-21)14(11)9-20)18(23)19(17(13)22)8-12-5-3-2-4-6-12/h2-6,13,15-16,20-21H,7-10H2,1H3/t13-,15+,16-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 315.37 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6710255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).