3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

C26H37NO7 — CID 23636308

IUPAC3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1[C@@H]1OC(C)(C)O[C@H]1C/C=C/c1ccccc1
InChIInChI=1S/C26H37NO7/c1-24(2,3)34-23(29)27-19(21(22(28)30-8)32-25(27,4)5)20-18(31-26(6,7)33-20)16-12-15-17-13-10-9-11-14-17/h9-15,18-21H,16H2,1-8H3/b15-12+/t18-,19+,20+,21-/m0/s1
InChIKeyLFVDOGKJZUSXNL-VIHPNYPWSA-N
MW475.58 g/mol
LogP4.52
Rot. Bonds5

About 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 23636308) has the molecular formula C26H37NO7 and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID23636308
Molecular FormulaC26H37NO7
Molecular Weight475.58 g/mol
Exact Mass475.26
IUPAC Name3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1[C@@H]1OC(C)(C)O[C@H]1C/C=C/c1ccccc1
InChIInChI=1S/C26H37NO7/c1-24(2,3)34-23(29)27-19(21(22(28)30-8)32-25(27,4)5)20-18(31-26(6,7)33-20)16-12-15-17-13-10-9-11-14-17/h9-15,18-21H,16H2,1-8H3/b15-12+/t18-,19+,20+,21-/m0/s1
InChIKeyLFVDOGKJZUSXNL-VIHPNYPWSA-N
XLogP4.52
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77392057
(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid
CID 10412196
tert-butyl 4-benzyl-5-(4-ethoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70035103
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-formyl-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10095248
tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 69461339
tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11727798
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
5-[(4R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
CID 70399400
tert-butyl 4-formyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 85079451

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (CID 23636308) is 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is COC(=O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1[C@@H]1OC(C)(C)O[C@H]1C/C=C/c1ccccc1.
What is the InChIKey of 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is LFVDOGKJZUSXNL-VIHPNYPWSA-N. The full InChI is InChI=1S/C26H37NO7/c1-24(2,3)34-23(29)27-19(21(22(28)30-8)32-25(27,4)5)20-18(31-26(6,7)33-20)16-12-15-17-13-10-9-11-14-17/h9-15,18-21H,16H2,1-8H3/b15-12+/t18-,19+,20+,21-/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 475.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 23636308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).