(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one

C18H23NO6 — CID 10861032

IUPAC(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
SMILESC[C@@H]1OC(C)(C)O[C@H]1[C@@H]1[C@H]2OC(=O)O[C@H]2ON1[C@H](C)c1ccccc1
InChIInChI=1S/C18H23NO6/c1-10(12-8-6-5-7-9-12)19-13(14-11(2)23-18(3,4)24-14)15-16(25-19)22-17(20)21-15/h5-11,13-16H,1-4H3/t10-,11+,13-,14-,15-,16+/m1/s1
InChIKeyWBRALJIOHWNADJ-KAWPXNNBSA-N
MW349.38 g/mol
LogP2.76
Rot. Bonds3

About (3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one

(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one (PubChem CID 10861032) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is (3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one.

Molecular Properties

Compound Name(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
PubChem CID10861032
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
SMILESC[C@@H]1OC(C)(C)O[C@H]1[C@@H]1[C@H]2OC(=O)O[C@H]2ON1[C@H](C)c1ccccc1
InChIInChI=1S/C18H23NO6/c1-10(12-8-6-5-7-9-12)19-13(14-11(2)23-18(3,4)24-14)15-16(25-19)22-17(20)21-15/h5-11,13-16H,1-4H3/t10-,11+,13-,14-,15-,16+/m1/s1
InChIKeyWBRALJIOHWNADJ-KAWPXNNBSA-N
XLogP2.76
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one with MolForge

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Related Compounds

alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-3-O-(2-(bis(phenylmethyl)amino)ethyl)-
CID 3051365
(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426906
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(3R,5S)-2-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(iodomethyl)-3-phenyl-1,2-oxazolidine
CID 376318
[(2R,3R)-2,3-diacetyloxy-3-[(1S,4S,5R,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
CID 383843
(2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70308382
[(2R,3R,6R,6aS)-2-acetyloxy-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl] acetate
CID 70310665
(2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70311634
11-Benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 77817469
(1S,2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 143593798
(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222
(3aS,4R,5R,6R,6aR)-5-benzyl-2,2,6-trimethyl-5-oxido-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10566371

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one?
The IUPAC name of (3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one (CID 10861032) is (3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one.
What is the SMILES notation for (3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one?
The canonical SMILES for (3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one is C[C@@H]1OC(C)(C)O[C@H]1[C@@H]1[C@H]2OC(=O)O[C@H]2ON1[C@H](C)c1ccccc1.
What is the InChIKey of (3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one?
The InChIKey is WBRALJIOHWNADJ-KAWPXNNBSA-N. The full InChI is InChI=1S/C18H23NO6/c1-10(12-8-6-5-7-9-12)19-13(14-11(2)23-18(3,4)24-14)15-16(25-19)22-17(20)21-15/h5-11,13-16H,1-4H3/t10-,11+,13-,14-,15-,16+/m1/s1.
What are the key properties of (3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one?
(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one has a molecular weight of 349.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one is sourced from PubChem (CID 10861032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).