[(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate

C28H34O6 — CID 134940044

IUPAC[(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate
SMILESCC[C@H](C)[C@H]1C(=O)O[C@@H]1C(=O)O[C@H](c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)c1ccccc1
InChIInChI=1S/C28H34O6/c1-6-17(2)21-24(32-26(21)29)27(30)31-23(20-15-11-8-12-16-20)25-22(33-28(4,5)34-25)18(3)19-13-9-7-10-14-19/h7-18,21-25H,6H2,1-5H3/t17-,18+,21+,22-,23+,24-,25+/m0/s1
InChIKeySOQLWPSPMHIMOJ-ARCBKAQMSA-N
MW466.57 g/mol
LogP5.18
Rot. Bonds8

About [(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate

[(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate (PubChem CID 134940044) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is [(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Name[(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate
PubChem CID134940044
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name[(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate
SMILESCC[C@H](C)[C@H]1C(=O)O[C@@H]1C(=O)O[C@H](c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)c1ccccc1
InChIInChI=1S/C28H34O6/c1-6-17(2)21-24(32-26(21)29)27(30)31-23(20-15-11-8-12-16-20)25-22(33-28(4,5)34-25)18(3)19-13-9-7-10-14-19/h7-18,21-25H,6H2,1-5H3/t17-,18+,21+,22-,23+,24-,25+/m0/s1
InChIKeySOQLWPSPMHIMOJ-ARCBKAQMSA-N
XLogP5.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate with MolForge

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Related Compounds

[(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate
CID 71769621
ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10806043
methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate
CID 102014082
4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 122671184
(4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid
CID 122670690
(4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 24854401
ethyl (4S)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 11224692
ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate
CID 11720766
ethyl (4S)-4-[(4S,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 134931238
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
3-butan-2-yl-4-oxooxetane-2-carbaldehyde
CID 130035577
ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate
CID 135014739

Frequently Asked Questions

What is the IUPAC name of [(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate?
The IUPAC name of [(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate (CID 134940044) is [(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate.
What is the SMILES notation for [(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate?
The canonical SMILES for [(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate is CC[C@H](C)[C@H]1C(=O)O[C@@H]1C(=O)O[C@H](c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)c1ccccc1.
What is the InChIKey of [(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate?
The InChIKey is SOQLWPSPMHIMOJ-ARCBKAQMSA-N. The full InChI is InChI=1S/C28H34O6/c1-6-17(2)21-24(32-26(21)29)27(30)31-23(20-15-11-8-12-16-20)25-22(33-28(4,5)34-25)18(3)19-13-9-7-10-14-19/h7-18,21-25H,6H2,1-5H3/t17-,18+,21+,22-,23+,24-,25+/m0/s1.
What are the key properties of [(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate?
[(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(4R,5S)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]-phenylmethyl] (2S,3R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 134940044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).