(4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one

C45H55NO7Si — CID 11050937

IUPAC(4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one
SMILESCO[C@H](C[C@@H](O)[C@H](/C=C/COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H55NO7Si/c1-34(31-53-54(45(2,3)4,38-23-14-8-15-24-38)39-25-16-9-17-26-39)42(50-5)30-41(47)40(27-18-28-51-32-36-21-12-7-13-22-36)43(48)46-37(33-52-44(46)49)29-35-19-10-6-11-20-35/h6-27,34,37,40-42,47H,28-33H2,1-5H3/b27-18+/t34-,37-,40-,41+,42+/m0/s1
InChIKeyGIYYWFYVPZONIO-SQZKBWAKSA-N
MW750.02 g/mol
LogP6.94
Rot. Bonds18

About (4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one (PubChem CID 11050937) has the molecular formula C45H55NO7Si and a molecular weight of 750.02 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one
PubChem CID11050937
Molecular FormulaC45H55NO7Si
Molecular Weight750.02 g/mol
Exact Mass749.37
IUPAC Name(4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one
SMILESCO[C@H](C[C@@H](O)[C@H](/C=C/COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H55NO7Si/c1-34(31-53-54(45(2,3)4,38-23-14-8-15-24-38)39-25-16-9-17-26-39)42(50-5)30-41(47)40(27-18-28-51-32-36-21-12-7-13-22-36)43(48)46-37(33-52-44(46)49)29-35-19-10-6-11-20-35/h6-27,34,37,40-42,47H,28-33H2,1-5H3/b27-18+/t34-,37-,40-,41+,42+/m0/s1
InChIKeyGIYYWFYVPZONIO-SQZKBWAKSA-N
XLogP6.94
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.02
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(4R)-3-[(2R,3S,4S)-3,5-dihydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363114
(4R)-3-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363267
(4S)-4-benzyl-3-[(2S)-2-[(4S,5S,6R)-6-[[(2R,4R,6S)-4-methoxy-6-methyloxan-2-yl]methyl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 10626519
(4R)-4-benzyl-3-[(3S)-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one
CID 10963828
(4R)-4-benzyl-3-[(2R,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 11215549
(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one
CID 11556719
(4R)-4-benzyl-3-[(2S)-2-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 16050236
(4R)-4-benzyl-3-[(2R,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one
CID 25112697
(4R)-4-benzyl-3-[(2R)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 46944438
(4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 53391476
(4S)-3-[(2S,3S)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxy-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102046794

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one (CID 11050937) is (4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one is CO[C@H](C[C@@H](O)[C@H](/C=C/COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one?
The InChIKey is GIYYWFYVPZONIO-SQZKBWAKSA-N. The full InChI is InChI=1S/C45H55NO7Si/c1-34(31-53-54(45(2,3)4,38-23-14-8-15-24-38)39-25-16-9-17-26-39)42(50-5)30-41(47)40(27-18-28-51-32-36-21-12-7-13-22-36)43(48)46-37(33-52-44(46)49)29-35-19-10-6-11-20-35/h6-27,34,37,40-42,47H,28-33H2,1-5H3/b27-18+/t34-,37-,40-,41+,42+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 750.02 g/mol, XLogP of 6.94, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-5-methoxy-6-methyl-2-[(E)-3-phenylmethoxyprop-1-enyl]heptanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11050937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).