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

C25H33NO10 — CID 135016042

IUPACdimethyl (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
SMILESCOC(=O)[C@@H]1ON(Cc2ccccc2)C(C2OC3OC(C)(C)OC3C3OC(C)(C)OC32)[C@@H]1C(=O)OC
InChIInChI=1S/C25H33NO10/c1-24(2)32-18-17(31-23-20(19(18)33-24)34-25(3,4)35-23)15-14(21(27)29-5)16(22(28)30-6)36-26(15)12-13-10-8-7-9-11-13/h7-11,14-20,23H,12H2,1-6H3/t14-,15?,16+,17?,18?,19?,20?,23?/m0/s1
InChIKeyOVXDZDWUVOAOTN-QDRUTMDYSA-N
MW507.54 g/mol
LogP1.53
Rot. Bonds5

About 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

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 (PubChem CID 135016042) has the molecular formula C25H33NO10 and a molecular weight of 507.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID135016042
Molecular FormulaC25H33NO10
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@@H]1ON(Cc2ccccc2)C(C2OC3OC(C)(C)OC3C3OC(C)(C)OC32)[C@@H]1C(=O)OC
InChIInChI=1S/C25H33NO10/c1-24(2)32-18-17(31-23-20(19(18)33-24)34-25(3,4)35-23)15-14(21(27)29-5)16(22(28)30-6)36-26(15)12-13-10-8-7-9-11-13/h7-11,14-20,23H,12H2,1-6H3/t14-,15?,16+,17?,18?,19?,20?,23?/m0/s1
InChIKeyOVXDZDWUVOAOTN-QDRUTMDYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-Benzyl-3-(5-hydroxy-2-methyl[1,3]dioxan-4-yl)-5-(1-hydroxy-2-methylpropyl)isoxazolidine-5-carboxylic acid methyl ester
CID 73802162
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 (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
methyl (3S,5S)-2-benzyl-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,2-oxazolidine-5-carboxylate
CID 21575311
methyl (3R,5R)-2-benzyl-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]-5-(1-hydroxy-2-methylpropyl)-1,2-oxazolidine-5-carboxylate
CID 21575312
methyl (3S,5S)-2-benzyl-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]-5-[(1S)-1-hydroxy-2-methylpropyl]-1,2-oxazolidine-5-carboxylate
CID 21575316
(1R,2S,5S,6R,8R)-4-benzyl-5-phenyl-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undecan-7-one
CID 21727548
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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1ON(Cc2ccccc2)C(C2OC3OC(C)(C)OC3C3OC(C)(C)OC32)[C@@H]1C(=O)OC.
What is the InChIKey of 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?
The InChIKey is OVXDZDWUVOAOTN-QDRUTMDYSA-N. The full InChI is InChI=1S/C25H33NO10/c1-24(2)32-18-17(31-23-20(19(18)33-24)34-25(3,4)35-23)15-14(21(27)29-5)16(22(28)30-6)36-26(15)12-13-10-8-7-9-11-13/h7-11,14-20,23H,12H2,1-6H3/t14-,15?,16+,17?,18?,19?,20?,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 507.54 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135016042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).