[(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

C21H25NO5 — CID 172657881

IUPAC[(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
SMILESO=C(C1CC=CC1)N1C[C@H]2C[C@@H](Oc3ccc4c(c3)OCO4)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H25NO5/c23-17-7-14-10-22(21(24)13-3-1-2-4-13)11-15(14)8-19(17)27-16-5-6-18-20(9-16)26-12-25-18/h1-2,5-6,9,13-15,17,19,23H,3-4,7-8,10-12H2/t14-,15+,17+,19+/m0/s1
InChIKeyBKRBZFICSMOCSE-BUIAKZPTSA-N
MW371.43 g/mol
LogP2.36
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]-cyclopent-3-en-1-ylmethanone

[(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 (PubChem CID 172657881) has the molecular formula C21H25NO5 and a molecular weight of 371.43 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]-cyclopent-3-en-1-ylmethanone.

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]-cyclopent-3-en-1-ylmethanone
PubChem CID172657881
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
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]-cyclopent-3-en-1-ylmethanone
SMILESO=C(C1CC=CC1)N1C[C@H]2C[C@@H](Oc3ccc4c(c3)OCO4)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H25NO5/c23-17-7-14-10-22(21(24)13-3-1-2-4-13)11-15(14)8-19(17)27-16-5-6-18-20(9-16)26-12-25-18/h1-2,5-6,9,13-15,17,19,23H,3-4,7-8,10-12H2/t14-,15+,17+,19+/m0/s1
InChIKeyBKRBZFICSMOCSE-BUIAKZPTSA-N
XLogP2.36
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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]-(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]-(2-hydroxy-5-methylphenyl)methanone
CID 172668369
[(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]-[1-(difluoromethyl)-5-methylpyrrol-2-yl]methanone
CID 172658183
[(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
(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
(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-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172674015
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668915
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670580
(3aR,5R,6R,7aS)-2-[(2-amino-3-pyridinyl)methyl]-6-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172659022

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]-cyclopent-3-en-1-ylmethanone?
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]-cyclopent-3-en-1-ylmethanone (CID 172657881) is [(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.
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]-cyclopent-3-en-1-ylmethanone?
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]-cyclopent-3-en-1-ylmethanone is O=C(C1CC=CC1)N1C[C@H]2C[C@@H](Oc3ccc4c(c3)OCO4)[C@H](O)C[C@H]2C1.
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]-cyclopent-3-en-1-ylmethanone?
The InChIKey is BKRBZFICSMOCSE-BUIAKZPTSA-N. The full InChI is InChI=1S/C21H25NO5/c23-17-7-14-10-22(21(24)13-3-1-2-4-13)11-15(14)8-19(17)27-16-5-6-18-20(9-16)26-12-25-18/h1-2,5-6,9,13-15,17,19,23H,3-4,7-8,10-12H2/t14-,15+,17+,19+/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]-cyclopent-3-en-1-ylmethanone?
[(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 has a molecular weight of 371.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-cyclopent-3-en-1-ylmethanone is sourced from PubChem (CID 172657881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).