(4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one

C35H59NO8Si — CID 135012010

IUPAC(4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one
SMILESCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](OCOC)[C@H](C)C[C@@H](C)[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C35H59NO8Si/c1-12-29(32(37)36-27(21-40-33(36)38)19-26-16-14-13-15-17-26)31(41-23-39-9)25(3)18-24(2)30-20-28(43-35(7,8)44-30)22-42-45(10,11)34(4,5)6/h13-17,24-25,27-31H,12,18-23H2,1-11H3/t24-,25-,27+,28+,29+,30+,31-/m1/s1
InChIKeyGFXMAZQQGYRZFX-RSSBEYLUSA-N
MW649.94 g/mol
LogP7.19
Rot. Bonds15

About (4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one (PubChem CID 135012010) has the molecular formula C35H59NO8Si and a molecular weight of 649.94 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one
PubChem CID135012010
Molecular FormulaC35H59NO8Si
Molecular Weight649.94 g/mol
Exact Mass649.40
IUPAC Name(4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one
SMILESCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](OCOC)[C@H](C)C[C@@H](C)[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C35H59NO8Si/c1-12-29(32(37)36-27(21-40-33(36)38)19-26-16-14-13-15-17-26)31(41-23-39-9)25(3)18-24(2)30-20-28(43-35(7,8)44-30)22-42-45(10,11)34(4,5)6/h13-17,24-25,27-31H,12,18-23H2,1-11H3/t24-,25-,27+,28+,29+,30+,31-/m1/s1
InChIKeyGFXMAZQQGYRZFX-RSSBEYLUSA-N
XLogP7.19
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.94
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71479947
(4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one
CID 10920162
(4R)-4-benzyl-3-[(2R,3S,4S,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-methoxy-2,4-dimethyloctanoyl]-1,3-oxazolidin-2-one
CID 11145791
(4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one
CID 25053808
(4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 25208331
(4R,5R,7S,9R,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9-dimethoxy-10-(methoxymethoxy)-2,2-dimethyl-3,11-dioxoundecanal
CID 42624896
(4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one
CID 54577487
(4R)-4-benzyl-3-[(2R,3S,5R,6R)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoyl]-1,3-oxazolidin-2-one
CID 54578142
(4R)-4-benzyl-3-[(2R)-2-[(2S,5S,9S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methyloxolan-2-yl]methyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoyl]-1,3-oxazolidin-2-one
CID 134844054
(4S)-4-benzyl-3-[(2S,3R,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,6,8-trimethyl-7-(oxan-2-yloxy)nonanoyl]-1,3-oxazolidin-2-one
CID 134863669
(4S)-3-[(2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3S)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-triethylsilyloxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 135023491
(4R)-4-benzyl-3-[(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoyl]-1,3-oxazolidin-2-one
CID 135043550

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one (CID 135012010) is (4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one is CC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](OCOC)[C@H](C)C[C@@H](C)[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one?
The InChIKey is GFXMAZQQGYRZFX-RSSBEYLUSA-N. The full InChI is InChI=1S/C35H59NO8Si/c1-12-29(32(37)36-27(21-40-33(36)38)19-26-16-14-13-15-17-26)31(41-23-39-9)25(3)18-24(2)30-20-28(43-35(7,8)44-30)22-42-45(10,11)34(4,5)6/h13-17,24-25,27-31H,12,18-23H2,1-11H3/t24-,25-,27+,28+,29+,30+,31-/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 649.94 g/mol, XLogP of 7.19, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135012010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).