dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate

C32H35NO6 — CID 15352804

IUPACdimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](c2ccccc2)N([C@H]2COC(C)(C)O[C@H]2c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H35NO6/c1-32(2)38-20-24(29(39-32)23-18-12-7-13-19-23)33-27(21-14-8-5-9-15-21)25(30(34)36-3)26(31(35)37-4)28(33)22-16-10-6-11-17-22/h5-19,24-29H,20H2,1-4H3/t24-,25-,26-,27+,28+,29-/m0/s1
InChIKeyMPQRGGBNWKXJJB-AAVBVRJXSA-N
MW529.63 g/mol
LogP5.26
Rot. Bonds6

About dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate

dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate (PubChem CID 15352804) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate
PubChem CID15352804
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Namedimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](c2ccccc2)N([C@H]2COC(C)(C)O[C@H]2c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H35NO6/c1-32(2)38-20-24(29(39-32)23-18-12-7-13-19-23)33-27(21-14-8-5-9-15-21)25(30(34)36-3)26(31(35)37-4)28(33)22-16-10-6-11-17-22/h5-19,24-29H,20H2,1-4H3/t24-,25-,26-,27+,28+,29-/m0/s1
InChIKeyMPQRGGBNWKXJJB-AAVBVRJXSA-N
XLogP5.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate (CID 15352804) is dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](c2ccccc2)N([C@H]2COC(C)(C)O[C@H]2c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate?
The InChIKey is MPQRGGBNWKXJJB-AAVBVRJXSA-N. The full InChI is InChI=1S/C32H35NO6/c1-32(2)38-20-24(29(39-32)23-18-12-7-13-19-23)33-27(21-14-8-5-9-15-21)25(30(34)36-3)26(31(35)37-4)28(33)22-16-10-6-11-17-22/h5-19,24-29H,20H2,1-4H3/t24-,25-,26-,27+,28+,29-/m0/s1.
What are the key properties of dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate?
dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate has a molecular weight of 529.63 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 15352804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).