tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H41NO8 — CID 134972333

IUPACtert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@@]1(C=O)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H41NO8/c1-10-22(33-16-19-11-13-21(32-9)14-12-19)23-28(18-30,37-27(7,8)35-23)15-20-17-34-26(5,6)29(20)24(31)36-25(2,3)4/h10-14,18,20,22-23H,1,15-17H2,2-9H3/t20-,22+,23-,28+/m0/s1
InChIKeyUELCWOHOJMGYNS-CRQKQFHESA-N
MW519.64 g/mol
LogP4.62
Rot. Bonds9

About tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134972333) has the molecular formula C28H41NO8 and a molecular weight of 519.64 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134972333
Molecular FormulaC28H41NO8
Molecular Weight519.64 g/mol
Exact Mass519.28
IUPAC Nametert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@@]1(C=O)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H41NO8/c1-10-22(33-16-19-11-13-21(32-9)14-12-19)23-28(18-30,37-27(7,8)35-23)15-20-17-34-26(5,6)29(20)24(31)36-25(2,3)4/h10-14,18,20,22-23H,1,15-17H2,2-9H3/t20-,22+,23-,28+/m0/s1
InChIKeyUELCWOHOJMGYNS-CRQKQFHESA-N
XLogP4.62
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134972333) is tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C[C@@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@@]1(C=O)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is UELCWOHOJMGYNS-CRQKQFHESA-N. The full InChI is InChI=1S/C28H41NO8/c1-10-22(33-16-19-11-13-21(32-9)14-12-19)23-28(18-30,37-27(7,8)35-23)15-20-17-34-26(5,6)29(20)24(31)36-25(2,3)4/h10-14,18,20,22-23H,1,15-17H2,2-9H3/t20-,22+,23-,28+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 519.64 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134972333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).