(4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid

C21H23NO4 — CID 10618061

IUPAC(4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid
SMILESCC(C)[C@H]1[C@H]2[C@@H](Cc3ccoc3[C@@H]2C(=O)O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23NO4/c1-12(2)18-16-15(10-14-8-9-26-19(14)17(16)21(24)25)20(23)22(18)11-13-6-4-3-5-7-13/h3-9,12,15-18H,10-11H2,1-2H3,(H,24,25)/t15-,16+,17-,18+/m1/s1
InChIKeyHPKZIQDIJYFGKO-XDNAFOTISA-N
MW353.42 g/mol
LogP3.30
Rot. Bonds4

About (4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid

(4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid (PubChem CID 10618061) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid.

Molecular Properties

Compound Name(4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid
PubChem CID10618061
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid
SMILESCC(C)[C@H]1[C@H]2[C@@H](Cc3ccoc3[C@@H]2C(=O)O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23NO4/c1-12(2)18-16-15(10-14-8-9-26-19(14)17(16)21(24)25)20(23)22(18)11-13-6-4-3-5-7-13/h3-9,12,15-18H,10-11H2,1-2H3,(H,24,25)/t15-,16+,17-,18+/m1/s1
InChIKeyHPKZIQDIJYFGKO-XDNAFOTISA-N
XLogP3.30
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid?
The IUPAC name of (4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid (CID 10618061) is (4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid.
What is the SMILES notation for (4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid?
The canonical SMILES for (4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid is CC(C)[C@H]1[C@H]2[C@@H](Cc3ccoc3[C@@H]2C(=O)O)C(=O)N1Cc1ccccc1.
What is the InChIKey of (4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid?
The InChIKey is HPKZIQDIJYFGKO-XDNAFOTISA-N. The full InChI is InChI=1S/C21H23NO4/c1-12(2)18-16-15(10-14-8-9-26-19(14)17(16)21(24)25)20(23)22(18)11-13-6-4-3-5-7-13/h3-9,12,15-18H,10-11H2,1-2H3,(H,24,25)/t15-,16+,17-,18+/m1/s1.
What are the key properties of (4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid?
(4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid is sourced from PubChem (CID 10618061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).