[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone

C20H27NO3 — CID 70706337

IUPAC[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)cc1
InChIInChI=1S/C20H27NO3/c1-20(2,23)10-9-13-3-5-14(6-4-13)19(22)21-11-15-16(12-21)18-8-7-17(15)24-18/h3-6,15-18,23H,7-12H2,1-2H3/t15-,16+,17+,18-
InChIKeyIDEUIKMKTIDCHL-FZDBZEDMSA-N
MW329.44 g/mol
LogP2.64
Rot. Bonds4

About [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone

[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone (PubChem CID 70706337) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
PubChem CID70706337
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)cc1
InChIInChI=1S/C20H27NO3/c1-20(2,23)10-9-13-3-5-14(6-4-13)19(22)21-11-15-16(12-21)18-8-7-17(15)24-18/h3-6,15-18,23H,7-12H2,1-2H3/t15-,16+,17+,18-
InChIKeyIDEUIKMKTIDCHL-FZDBZEDMSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone (CID 70706337) is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone.
What is the SMILES notation for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The canonical SMILES for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone is CC(C)(O)CCc1ccc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)cc1.
What is the InChIKey of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The InChIKey is IDEUIKMKTIDCHL-FZDBZEDMSA-N. The full InChI is InChI=1S/C20H27NO3/c1-20(2,23)10-9-13-3-5-14(6-4-13)19(22)21-11-15-16(12-21)18-8-7-17(15)24-18/h3-6,15-18,23H,7-12H2,1-2H3/t15-,16+,17+,18-.
What are the key properties of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone has a molecular weight of 329.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 70706337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).