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

C18H25NO4 — CID 118793786

IUPAC(3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-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(C(CO)CO)C2
InChIInChI=1S/C18H25NO4/c20-10-16(11-21)19-9-15-8-14(13-4-2-1-3-5-13)6-7-18(15,12-19)17(22)23/h1-5,14-16,20-21H,6-12H2,(H,22,23)/t14-,15-,18-/m0/s1
InChIKeyYKHSKJYINSLOEJ-MPGHIAIKSA-N
MW319.40 g/mol
LogP1.31
Rot. Bonds5

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

(3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 118793786) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID118793786
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-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(C(CO)CO)C2
InChIInChI=1S/C18H25NO4/c20-10-16(11-21)19-9-15-8-14(13-4-2-1-3-5-13)6-7-18(15,12-19)17(22)23/h1-5,14-16,20-21H,6-12H2,(H,22,23)/t14-,15-,18-/m0/s1
InChIKeyYKHSKJYINSLOEJ-MPGHIAIKSA-N
XLogP1.31
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118765698
(3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 119074565
(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
(3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 119064450
(3aR,6S,7aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118777298
(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,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
(3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 119058985
(3aS,6aR)-2-(1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680201
(3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680166
4-methyl-2-(3-phenylazetidin-1-yl)pentan-1-ol
CID 104549262
[(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone
CID 68881536

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 118793786) is (3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-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(C(CO)CO)C2.
What is the InChIKey of (3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is YKHSKJYINSLOEJ-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H25NO4/c20-10-16(11-21)19-9-15-8-14(13-4-2-1-3-5-13)6-7-18(15,12-19)17(22)23/h1-5,14-16,20-21H,6-12H2,(H,22,23)/t14-,15-,18-/m0/s1.
What are the key properties of (3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 118793786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).