[(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate

C33H43NO8 — CID 11642735

IUPAC[(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate
SMILESCOc1ccc([C@@H]2OC[C@@H](C)[C@H]([C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)O2)cc1
InChIInChI=1S/C33H43NO8/c1-20(2)16-28(35)41-30(22(4)29-21(3)18-39-32(42-29)25-12-14-27(38-6)15-13-25)23(5)31(36)34-26(19-40-33(34)37)17-24-10-8-7-9-11-24/h7-15,20-23,26,29-30,32H,16-19H2,1-6H3/t21-,22+,23-,26-,29-,30-,32-/m1/s1
InChIKeyMCJMMKZONNSUDY-RBSPTMQOSA-N
MW581.71 g/mol
LogP5.57
Rot. Bonds11

About [(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate

[(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate (PubChem CID 11642735) has the molecular formula C33H43NO8 and a molecular weight of 581.71 g/mol. Its IUPAC name is [(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate
PubChem CID11642735
Molecular FormulaC33H43NO8
Molecular Weight581.71 g/mol
Exact Mass581.30
IUPAC Name[(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate
SMILESCOc1ccc([C@@H]2OC[C@@H](C)[C@H]([C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)O2)cc1
InChIInChI=1S/C33H43NO8/c1-20(2)16-28(35)41-30(22(4)29-21(3)18-39-32(42-29)25-12-14-27(38-6)15-13-25)23(5)31(36)34-26(19-40-33(34)37)17-24-10-8-7-9-11-24/h7-15,20-23,26,29-30,32H,16-19H2,1-6H3/t21-,22+,23-,26-,29-,30-,32-/m1/s1
InChIKeyMCJMMKZONNSUDY-RBSPTMQOSA-N
XLogP5.57
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate (CID 11642735) is [(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate is COc1ccc([C@@H]2OC[C@@H](C)[C@H]([C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)O2)cc1.
What is the InChIKey of [(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate?
The InChIKey is MCJMMKZONNSUDY-RBSPTMQOSA-N. The full InChI is InChI=1S/C33H43NO8/c1-20(2)16-28(35)41-30(22(4)29-21(3)18-39-32(42-29)25-12-14-27(38-6)15-13-25)23(5)31(36)34-26(19-40-33(34)37)17-24-10-8-7-9-11-24/h7-15,20-23,26,29-30,32H,16-19H2,1-6H3/t21-,22+,23-,26-,29-,30-,32-/m1/s1.
What are the key properties of [(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate?
[(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate has a molecular weight of 581.71 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methyl-1-oxopentan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 11642735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).