(4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one

C46H69NO8Si — CID 134901571

IUPAC(4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESC=C(C[C@H](C)[C@@H]1O[C@H](c2ccccc2)O[C@H]([C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@@H]1C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C46H69NO8Si/c1-27(2)56(28(3)4,29(5)6)55-36(13)32(9)41(49)33(10)40(48)30(7)24-31(8)42-34(11)43(54-45(53-42)38-22-18-15-19-23-38)35(12)44(50)47-39(26-52-46(47)51)25-37-20-16-14-17-21-37/h14-23,27-29,31-36,39,41-43,45,49H,7,24-26H2,1-6,8-13H3/t31-,32-,33-,34+,35+,36+,39+,41-,42-,43-,45-/m0/s1
InChIKeyPLDLYFKZRSFOEY-FUYTUGRXSA-N
MW792.14 g/mol
LogP9.70
Rot. Bonds18

About (4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 134901571) has the molecular formula C46H69NO8Si and a molecular weight of 792.14 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID134901571
Molecular FormulaC46H69NO8Si
Molecular Weight792.14 g/mol
Exact Mass791.48
IUPAC Name(4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESC=C(C[C@H](C)[C@@H]1O[C@H](c2ccccc2)O[C@H]([C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@@H]1C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C46H69NO8Si/c1-27(2)56(28(3)4,29(5)6)55-36(13)32(9)41(49)33(10)40(48)30(7)24-31(8)42-34(11)43(54-45(53-42)38-22-18-15-19-23-38)35(12)44(50)47-39(26-52-46(47)51)25-37-20-16-14-17-21-37/h14-23,27-29,31-36,39,41-43,45,49H,7,24-26H2,1-6,8-13H3/t31-,32-,33-,34+,35+,36+,39+,41-,42-,43-,45-/m0/s1
InChIKeyPLDLYFKZRSFOEY-FUYTUGRXSA-N
XLogP9.70
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.14
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one (CID 134901571) is (4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one is C=C(C[C@H](C)[C@@H]1O[C@H](c2ccccc2)O[C@H]([C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@@H]1C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is PLDLYFKZRSFOEY-FUYTUGRXSA-N. The full InChI is InChI=1S/C46H69NO8Si/c1-27(2)56(28(3)4,29(5)6)55-36(13)32(9)41(49)33(10)40(48)30(7)24-31(8)42-34(11)43(54-45(53-42)38-22-18-15-19-23-38)35(12)44(50)47-39(26-52-46(47)51)25-37-20-16-14-17-21-37/h14-23,27-29,31-36,39,41-43,45,49H,7,24-26H2,1-6,8-13H3/t31-,32-,33-,34+,35+,36+,39+,41-,42-,43-,45-/m0/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 792.14 g/mol, XLogP of 9.70, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134901571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).