(1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one

C32H32N2O4 — CID 58977294

IUPAC(1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc([C@@H]2OC(=O)[C@@]3(C)CN(Cc4ccccc4)C[C@@H]23)cc1
InChIInChI=1S/C32H32N2O4/c1-22-28(33-30(37-22)25-11-7-4-8-12-25)17-18-36-26-15-13-24(14-16-26)29-27-20-34(19-23-9-5-3-6-10-23)21-32(27,2)31(35)38-29/h3-16,27,29H,17-21H2,1-2H3/t27-,29-,32-/m0/s1
InChIKeyKKQUJPMCEDRWAK-HYPZGNBFSA-N
MW508.62 g/mol
LogP6.01
Rot. Bonds8

About (1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one

(1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one (PubChem CID 58977294) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one
PubChem CID58977294
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name(1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc([C@@H]2OC(=O)[C@@]3(C)CN(Cc4ccccc4)C[C@@H]23)cc1
InChIInChI=1S/C32H32N2O4/c1-22-28(33-30(37-22)25-11-7-4-8-12-25)17-18-36-26-15-13-24(14-16-26)29-27-20-34(19-23-9-5-3-6-10-23)21-32(27,2)31(35)38-29/h3-16,27,29H,17-21H2,1-2H3/t27-,29-,32-/m0/s1
InChIKeyKKQUJPMCEDRWAK-HYPZGNBFSA-N
XLogP6.01
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one
CID 58977484
(1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 59026555
1-benzyl-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2,5-dihydropyrrole-3-carboxylic acid
CID 58977706
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 58977733
(4R)-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172957
5-methyl-4-[2-[4-(5-methylpyrrolidin-2-yl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 21051422
(3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 159555897
5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]-1,3-oxazolidine-2,4-dione
CID 11729194
3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid
CID 90730652
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]morpholine-3-carboxylic acid
CID 25070592
2,2-dimethyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 59948194

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one?
The IUPAC name of (1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one (CID 58977294) is (1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one.
What is the SMILES notation for (1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one?
The canonical SMILES for (1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one is Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@@H]2OC(=O)[C@@]3(C)CN(Cc4ccccc4)C[C@@H]23)cc1.
What is the InChIKey of (1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one?
The InChIKey is KKQUJPMCEDRWAK-HYPZGNBFSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-22-28(33-30(37-22)25-11-7-4-8-12-25)17-18-36-26-15-13-24(14-16-26)29-27-20-34(19-23-9-5-3-6-10-23)21-32(27,2)31(35)38-29/h3-16,27,29H,17-21H2,1-2H3/t27-,29-,32-/m0/s1.
What are the key properties of (1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one?
(1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one has a molecular weight of 508.62 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-5-benzyl-3a-methyl-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one is sourced from PubChem (CID 58977294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).