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

C21H23NO4 — CID 14660685

IUPAC(3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESC[C@H](OCc1ccccc1)[C@@H]1ON(Cc2ccccc2)[C@@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C21H23NO4/c1-15(24-13-17-10-6-3-7-11-17)20-18-14-25-21(23)19(18)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
InChIKeyBNYOZFSYDPKVST-LDTOTXGLSA-N
MW353.42 g/mol
LogP2.95
Rot. Bonds6

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

(3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 14660685) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID14660685
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESC[C@H](OCc1ccccc1)[C@@H]1ON(Cc2ccccc2)[C@@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C21H23NO4/c1-15(24-13-17-10-6-3-7-11-17)20-18-14-25-21(23)19(18)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
InChIKeyBNYOZFSYDPKVST-LDTOTXGLSA-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

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Related Compounds

(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 58593182
(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 58593155
4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid
CID 58593216
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
CID 164676169
(4R)-2-methyl-4-[(1S)-1-phenylmethoxyethyl]-4H-1,3-oxazol-5-one
CID 11770354
(2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one
CID 15360166
(3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-furo[3,4-d]imidazole-2,6-dione
CID 67909427
(3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione
CID 88671759
1-chloroethoxymethylbenzene
CID 12510706
(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one
CID 158721610

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 14660685) is (3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is C[C@H](OCc1ccccc1)[C@@H]1ON(Cc2ccccc2)[C@@H]2C(=O)OC[C@@H]12.
What is the InChIKey of (3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is BNYOZFSYDPKVST-LDTOTXGLSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15(24-13-17-10-6-3-7-11-17)20-18-14-25-21(23)19(18)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 (3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-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 (3R,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 14660685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).