(3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one

C21H23NO4 — CID 14660705

IUPAC(3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
SMILESC[C@H](OCc1ccccc1)[C@H]1ON(Cc2ccccc2)[C@@H]2COC(=O)[C@H]12
InChIInChI=1S/C21H23NO4/c1-15(24-13-17-10-6-3-7-11-17)20-19-18(14-25-21(19)23)22(26-20)12-16-8-4-2-5-9-16/h2-11,15,18-20H,12-14H2,1H3/t15-,18+,19-,20+/m0/s1
InChIKeyPQVVHZOAAZVJMP-JOCLIGHLSA-N
MW353.42 g/mol
LogP2.95
Rot. Bonds6

About (3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one

(3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one (PubChem CID 14660705) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
PubChem CID14660705
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
SMILESC[C@H](OCc1ccccc1)[C@H]1ON(Cc2ccccc2)[C@@H]2COC(=O)[C@H]12
InChIInChI=1S/C21H23NO4/c1-15(24-13-17-10-6-3-7-11-17)20-19-18(14-25-21(19)23)22(26-20)12-16-8-4-2-5-9-16/h2-11,15,18-20H,12-14H2,1H3/t15-,18+,19-,20+/m0/s1
InChIKeyPQVVHZOAAZVJMP-JOCLIGHLSA-N
XLogP2.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one with MolForge

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Related Compounds

(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101221979
(3S,3aS,6aS)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696555
(3S,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696556
(3R,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696557
diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 10623798
(3R,3aR,6R,6aR)-1-benzyl-6-(fluoromethyl)-3-phenyl-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 10806105
(3S,3aS,6S,6aS)-1-benzyl-6-(fluoromethyl)-3-phenyl-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 11759217
diethyl (3S,4R,5R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 11798162
(3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 14660718
(3R,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629041
(3S,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629048
(3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 102267768

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
The IUPAC name of (3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one (CID 14660705) is (3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one.
What is the SMILES notation for (3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
The canonical SMILES for (3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one is C[C@H](OCc1ccccc1)[C@H]1ON(Cc2ccccc2)[C@@H]2COC(=O)[C@H]12.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
The InChIKey is PQVVHZOAAZVJMP-JOCLIGHLSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15(24-13-17-10-6-3-7-11-17)20-19-18(14-25-21(19)23)22(26-20)12-16-8-4-2-5-9-16/h2-11,15,18-20H,12-14H2,1H3/t15-,18+,19-,20+/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
(3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one has a molecular weight of 353.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one is sourced from PubChem (CID 14660705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).