[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone

C23H25NO6 — CID 172668369

IUPAC[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C23H25NO6/c1-13-2-4-18(25)17(6-13)23(27)24-10-14-7-19(26)21(8-15(14)11-24)30-16-3-5-20-22(9-16)29-12-28-20/h2-6,9,14-15,19,21,25-26H,7-8,10-12H2,1H3/t14-,15+,19+,21+/m0/s1
InChIKeyVCLJNRDVCXZZNN-FKFGOPAYSA-N
MW411.45 g/mol
LogP2.72
Rot. Bonds3

About [(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone

[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone (PubChem CID 172668369) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone
PubChem CID172668369
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C23H25NO6/c1-13-2-4-18(25)17(6-13)23(27)24-10-14-7-19(26)21(8-15(14)11-24)30-16-3-5-20-22(9-16)29-12-28-20/h2-6,9,14-15,19,21,25-26H,7-8,10-12H2,1H3/t14-,15+,19+,21+/m0/s1
InChIKeyVCLJNRDVCXZZNN-FKFGOPAYSA-N
XLogP2.72
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone with MolForge

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Related Compounds

[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-dimethyl-3-pyridinyl)methanone
CID 172656088
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazolo[1,5-a]pyridin-2-yl)methanone
CID 172658819
1-[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-amino-2-methylpropan-1-one
CID 172661599
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 172657881
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-propan-2-ylphenyl)methanone
CID 172659995
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(difluoromethyl)-5-methylpyrrol-2-yl]methanone
CID 172658183
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 175643148
(3aR,5R,6R,7aS)-2-(1,3-benzodioxol-4-ylmethyl)-6-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670704
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 79039544
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172663363
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172658346
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(2-methylsulfanylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172667074

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone (CID 172668369) is [(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone is Cc1ccc(O)c(C(=O)N2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)c1.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone?
The InChIKey is VCLJNRDVCXZZNN-FKFGOPAYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-13-2-4-18(25)17(6-13)23(27)24-10-14-7-19(26)21(8-15(14)11-24)30-16-3-5-20-22(9-16)29-12-28-20/h2-6,9,14-15,19,21,25-26H,7-8,10-12H2,1H3/t14-,15+,19+,21+/m0/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone?
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone has a molecular weight of 411.45 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone is sourced from PubChem (CID 172668369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).