(4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one

C48H71NO10Si — CID 44604330

IUPAC(4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCC[C@@H](C[C@@H](C#C[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H](/C=C/[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)OCc2ccccc2)[C@@H]1C)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C48H71NO10Si/c1-13-20-38(56-32-53-10)29-39(59-60(11,12)47(5,6)7)25-27-43-35(4)44(58-48(8,9)57-43)34(3)42(54-30-36-21-16-14-17-22-36)28-26-41(50)33(2)45(51)49-40(31-55-46(49)52)37-23-18-15-19-24-37/h14-19,21-24,26,28,33-35,38-44,50H,13,20,29-32H2,1-12H3/b28-26+/t33-,34-,35-,38+,39-,40+,41+,42+,43-,44-/m1/s1
InChIKeyRYTJWBWEPFARPL-XNEVEZDSSA-N
MW850.18 g/mol
LogP9.21
Rot. Bonds19

About (4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 44604330) has the molecular formula C48H71NO10Si and a molecular weight of 850.18 g/mol. Its IUPAC name is (4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID44604330
Molecular FormulaC48H71NO10Si
Molecular Weight850.18 g/mol
Exact Mass849.48
IUPAC Name(4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCC[C@@H](C[C@@H](C#C[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H](/C=C/[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)OCc2ccccc2)[C@@H]1C)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C48H71NO10Si/c1-13-20-38(56-32-53-10)29-39(59-60(11,12)47(5,6)7)25-27-43-35(4)44(58-48(8,9)57-43)34(3)42(54-30-36-21-16-14-17-22-36)28-26-41(50)33(2)45(51)49-40(31-55-46(49)52)37-23-18-15-19-24-37/h14-19,21-24,26,28,33-35,38-44,50H,13,20,29-32H2,1-12H3/b28-26+/t33-,34-,35-,38+,39-,40+,41+,42+,43-,44-/m1/s1
InChIKeyRYTJWBWEPFARPL-XNEVEZDSSA-N
XLogP9.21
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.18
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 44604330) is (4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one is CCC[C@@H](C[C@@H](C#C[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H](/C=C/[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)OCc2ccccc2)[C@@H]1C)O[Si](C)(C)C(C)(C)C)OCOC.
What is the InChIKey of (4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is RYTJWBWEPFARPL-XNEVEZDSSA-N. The full InChI is InChI=1S/C48H71NO10Si/c1-13-20-38(56-32-53-10)29-39(59-60(11,12)47(5,6)7)25-27-43-35(4)44(58-48(8,9)57-43)34(3)42(54-30-36-21-16-14-17-22-36)28-26-41(50)33(2)45(51)49-40(31-55-46(49)52)37-23-18-15-19-24-37/h14-19,21-24,26,28,33-35,38-44,50H,13,20,29-32H2,1-12H3/b28-26+/t33-,34-,35-,38+,39-,40+,41+,42+,43-,44-/m1/s1.
What are the key properties of (4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 850.18 g/mol, XLogP of 9.21, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(E,2R,3S,6S,7R)-7-[(4R,5S,6S)-6-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-2-methyl-6-phenylmethoxyoct-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 44604330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).