3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one

C17H22N2O4 — CID 77091507

IUPAC3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C17H22N2O4/c20-14-7-11-9-18(10-12(11)8-15(14)21)5-6-19-13-3-1-2-4-16(13)23-17(19)22/h1-4,11-12,14-15,20-21H,5-10H2/t11-,12+,14+,15-
InChIKeyROVNEYOQYXCELS-IKARSPCKSA-N
MW318.37 g/mol
LogP0.66
Rot. Bonds3

About 3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 77091507) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID77091507
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C17H22N2O4/c20-14-7-11-9-18(10-12(11)8-15(14)21)5-6-19-13-3-1-2-4-16(13)23-17(19)22/h1-4,11-12,14-15,20-21H,5-10H2/t11-,12+,14+,15-
InChIKeyROVNEYOQYXCELS-IKARSPCKSA-N
XLogP0.66
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 175645349
3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one
CID 102682271
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 115969276
3-[2-[2-(1-aminoethyl)morpholin-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 81497395
(1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135109585
3-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 56705602
3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34181421
3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride
CID 171330239
3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 46574009
3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one
CID 135117660

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one (CID 77091507) is 3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCN1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1.
What is the InChIKey of 3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is ROVNEYOQYXCELS-IKARSPCKSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-14-7-11-9-18(10-12(11)8-15(14)21)5-6-19-13-3-1-2-4-16(13)23-17(19)22/h1-4,11-12,14-15,20-21H,5-10H2/t11-,12+,14+,15-.
What are the key properties of 3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 318.37 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 77091507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).