methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate

C25H35NO9 — CID 126727149

IUPACmethyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@H](c2ccc(C)cc2)N([C@@H]2O[C@@H](C3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C25H35NO9/c1-14-8-10-15(11-9-14)16-12-25(29-7,22(27)28-6)35-26(16)21-20-19(33-24(4,5)34-20)18(31-21)17-13-30-23(2,3)32-17/h8-11,16-21H,12-13H2,1-7H3/t16-,17?,18+,19-,20-,21-,25-/m1/s1
InChIKeyRXESPFBYHBDIOR-ILNJUMMZSA-N
MW493.55 g/mol
LogP2.59
Rot. Bonds5

About methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate

methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate (PubChem CID 126727149) has the molecular formula C25H35NO9 and a molecular weight of 493.55 g/mol. Its IUPAC name is methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate
PubChem CID126727149
Molecular FormulaC25H35NO9
Molecular Weight493.55 g/mol
Exact Mass493.23
IUPAC Namemethyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@H](c2ccc(C)cc2)N([C@@H]2O[C@@H](C3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C25H35NO9/c1-14-8-10-15(11-9-14)16-12-25(29-7,22(27)28-6)35-26(16)21-20-19(33-24(4,5)34-20)18(31-21)17-13-30-23(2,3)32-17/h8-11,16-21H,12-13H2,1-7H3/t16-,17?,18+,19-,20-,21-,25-/m1/s1
InChIKeyRXESPFBYHBDIOR-ILNJUMMZSA-N
XLogP2.59
TPSA94.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3S,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 102426907
(2R,5R)-3-[(3aR,4R,6S,6aR)-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]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one
CID 118336908
(2R,5R)-3-[(3aR,4R,6S,6aR)-6-[(2R)-2-amino-2-methyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one
CID 126734339
methyl (3R,5R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine-5-carboxylate
CID 101384313
dimethyl (3R,4S,5R)-2-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-phenyl-1,2-oxazolidine-4,5-dicarboxylate
CID 134985640
methyl 4-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-[benzyl(hydroxy)amino]butanoate
CID 135013251
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 135013253
dimethyl (4S,5R)-2-benzyl-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1,2-oxazolidine-4,5-dicarboxylate
CID 135016042
dimethyl (3S,4R,5S)-2-[(3aS,4S,6R,6aS)-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]-3-phenyl-1,2-oxazolidine-4,5-dicarboxylate
CID 11237504
(3S,3aS,6aS)-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 102426908
(3R,3aS,6aS)-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 102426909

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate (CID 126727149) is methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate is COC(=O)[C@@]1(OC)C[C@H](c2ccc(C)cc2)N([C@@H]2O[C@@H](C3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@H]32)O1.
What is the InChIKey of methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate?
The InChIKey is RXESPFBYHBDIOR-ILNJUMMZSA-N. The full InChI is InChI=1S/C25H35NO9/c1-14-8-10-15(11-9-14)16-12-25(29-7,22(27)28-6)35-26(16)21-20-19(33-24(4,5)34-20)18(31-21)17-13-30-23(2,3)32-17/h8-11,16-21H,12-13H2,1-7H3/t16-,17?,18+,19-,20-,21-,25-/m1/s1.
What are the key properties of methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate?
methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate has a molecular weight of 493.55 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-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-methoxy-3-(4-methylphenyl)-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 126727149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).