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

C25H33NO10 — CID 11237504

IUPACdimethyl (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
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)ON([C@H]2O[C@H](C3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)[C@@H]1c1ccccc1
InChIInChI=1S/C25H33NO10/c1-24(2)31-12-14(33-24)17-19-20(35-25(3,4)34-19)21(32-17)26-16(13-10-8-7-9-11-13)15(22(27)29-5)18(36-26)23(28)30-6/h7-11,14-21H,12H2,1-6H3/t14?,15-,16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyRSHNDWJOZVBVJJ-CVEMBGAXSA-N
MW507.54 g/mol
LogP1.70
Rot. Bonds5

About 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

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 (PubChem CID 11237504) has the molecular formula C25H33NO10 and a molecular weight of 507.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID11237504
Molecular FormulaC25H33NO10
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)ON([C@H]2O[C@H](C3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)[C@@H]1c1ccccc1
InChIInChI=1S/C25H33NO10/c1-24(2)31-12-14(33-24)17-19-20(35-25(3,4)34-19)21(32-17)26-16(13-10-8-7-9-11-13)15(22(27)29-5)18(36-26)23(28)30-6/h7-11,14-21H,12H2,1-6H3/t14?,15-,16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyRSHNDWJOZVBVJJ-CVEMBGAXSA-N
XLogP1.70
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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
(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
(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
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
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
(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,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 102267768
(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
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
Dimethyl 2-(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 5243011

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@@H](C(=O)OC)ON([C@H]2O[C@H](C3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)[C@@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is RSHNDWJOZVBVJJ-CVEMBGAXSA-N. The full InChI is InChI=1S/C25H33NO10/c1-24(2)31-12-14(33-24)17-19-20(35-25(3,4)34-19)21(32-17)26-16(13-10-8-7-9-11-13)15(22(27)29-5)18(36-26)23(28)30-6/h7-11,14-21H,12H2,1-6H3/t14?,15-,16-,17-,18+,19+,20+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 507.54 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11237504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).