(4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one

C32H45NO8Si — CID 134841539

IUPAC(4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(CO[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@@H](/C=C/[C@H](O)[C@H](C)O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C32H45NO8Si/c1-22(34)27(35)17-18-28(41-42(6,7)32(2,3)4)29(39-20-24-13-15-26(38-5)16-14-24)30(36)33-25(21-40-31(33)37)19-23-11-9-8-10-12-23/h8-18,22,25,27-29,34-35H,19-21H2,1-7H3/b18-17+/t22-,25-,27-,28+,29-/m0/s1
InChIKeyWYADEEJQOSVZLR-OTVWBIFKSA-N
MW599.80 g/mol
LogP4.86
Rot. Bonds13

About (4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 134841539) has the molecular formula C32H45NO8Si and a molecular weight of 599.80 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID134841539
Molecular FormulaC32H45NO8Si
Molecular Weight599.80 g/mol
Exact Mass599.29
IUPAC Name(4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(CO[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@@H](/C=C/[C@H](O)[C@H](C)O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C32H45NO8Si/c1-22(34)27(35)17-18-28(41-42(6,7)32(2,3)4)29(39-20-24-13-15-26(38-5)16-14-24)30(36)33-25(21-40-31(33)37)19-23-11-9-8-10-12-23/h8-18,22,25,27-29,34-35H,19-21H2,1-7H3/b18-17+/t22-,25-,27-,28+,29-/m0/s1
InChIKeyWYADEEJQOSVZLR-OTVWBIFKSA-N
XLogP4.86
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.80
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one (CID 134841539) is (4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one is COc1ccc(CO[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@@H](/C=C/[C@H](O)[C@H](C)O)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is WYADEEJQOSVZLR-OTVWBIFKSA-N. The full InChI is InChI=1S/C32H45NO8Si/c1-22(34)27(35)17-18-28(41-42(6,7)32(2,3)4)29(39-20-24-13-15-26(38-5)16-14-24)30(36)33-25(21-40-31(33)37)19-23-11-9-8-10-12-23/h8-18,22,25,27-29,34-35H,19-21H2,1-7H3/b18-17+/t22-,25-,27-,28+,29-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 599.80 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E,2S,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2-[(4-methoxyphenyl)methoxy]oct-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134841539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).