(3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

C24H27NO3 — CID 118764215

IUPAC(3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(O)[C@]12CC[C@H](c3ccccc3)C[C@H]1CN(Cc1ccc3c(c1)CCO3)C2
InChIInChI=1S/C24H27NO3/c26-23(27)24-10-8-19(18-4-2-1-3-5-18)13-21(24)15-25(16-24)14-17-6-7-22-20(12-17)9-11-28-22/h1-7,12,19,21H,8-11,13-16H2,(H,26,27)/t19-,21-,24-/m0/s1
InChIKeyUWHOKLXBZDXHKR-PTLVVNQVSA-N
MW377.48 g/mol
LogP4.09
Rot. Bonds4

About (3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

(3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 118764215) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID118764215
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(O)[C@]12CC[C@H](c3ccccc3)C[C@H]1CN(Cc1ccc3c(c1)CCO3)C2
InChIInChI=1S/C24H27NO3/c26-23(27)24-10-8-19(18-4-2-1-3-5-18)13-21(24)15-25(16-24)14-17-6-7-22-20(12-17)9-11-28-22/h1-7,12,19,21H,8-11,13-16H2,(H,26,27)/t19-,21-,24-/m0/s1
InChIKeyUWHOKLXBZDXHKR-PTLVVNQVSA-N
XLogP4.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 164636458
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-phenylmorpholine
CID 131900950
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpyrrolidine
CID 173048470
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984704
1-(1-bicyclo[2.1.0]pentanyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 168896058
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
(3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 119074565
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 131945300
(3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118795941
(3aR,7aR)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811694
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045023

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 118764215) is (3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is O=C(O)[C@]12CC[C@H](c3ccccc3)C[C@H]1CN(Cc1ccc3c(c1)CCO3)C2.
What is the InChIKey of (3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is UWHOKLXBZDXHKR-PTLVVNQVSA-N. The full InChI is InChI=1S/C24H27NO3/c26-23(27)24-10-8-19(18-4-2-1-3-5-18)13-21(24)15-25(16-24)14-17-6-7-22-20(12-17)9-11-28-22/h1-7,12,19,21H,8-11,13-16H2,(H,26,27)/t19-,21-,24-/m0/s1.
What are the key properties of (3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 377.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 118764215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).