(3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one

C20H21NO4 — CID 11035177

IUPAC(3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
SMILESO=C1C[C@H]2ON(Cc3ccccc3)[C@@H](COCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H21NO4/c22-19-11-18-20(24-19)17(14-23-13-16-9-5-2-6-10-16)21(25-18)12-15-7-3-1-4-8-15/h1-10,17-18,20H,11-14H2/t17-,18+,20+/m0/s1
InChIKeyHOOWUSIKCVGFHC-NLWGTHIKSA-N
MW339.39 g/mol
LogP2.70
Rot. Bonds6

About (3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one

(3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one (PubChem CID 11035177) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one.

Molecular Properties

Compound Name(3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
PubChem CID11035177
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
SMILESO=C1C[C@H]2ON(Cc3ccccc3)[C@@H](COCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H21NO4/c22-19-11-18-20(24-19)17(14-23-13-16-9-5-2-6-10-16)21(25-18)12-15-7-3-1-4-8-15/h1-10,17-18,20H,11-14H2/t17-,18+,20+/m0/s1
InChIKeyHOOWUSIKCVGFHC-NLWGTHIKSA-N
XLogP2.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,3aR,6aR)-2-benzyl-3-propan-2-yl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134923897
(3S,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924958
(3R,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134925203
(3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134985745
(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
(3S,3aR,6aR)-2-benzyl-3-propan-2-yl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134923896
(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924166
(3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924519
(3R,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924520

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The IUPAC name of (3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one (CID 11035177) is (3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one.
What is the SMILES notation for (3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The canonical SMILES for (3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one is O=C1C[C@H]2ON(Cc3ccccc3)[C@@H](COCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The InChIKey is HOOWUSIKCVGFHC-NLWGTHIKSA-N. The full InChI is InChI=1S/C20H21NO4/c22-19-11-18-20(24-19)17(14-23-13-16-9-5-2-6-10-16)21(25-18)12-15-7-3-1-4-8-15/h1-10,17-18,20H,11-14H2/t17-,18+,20+/m0/s1.
What are the key properties of (3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
(3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one has a molecular weight of 339.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one is sourced from PubChem (CID 11035177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).