(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

C33H55NO7Si — CID 25053808

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-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one
SMILESCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)[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/C33H55NO7Si/c1-11-27(30(36)34-25(20-38-31(34)37)18-24-15-13-12-14-16-24)29(35)23(3)17-22(2)28-19-26(40-33(7,8)41-28)21-39-42(9,10)32(4,5)6/h12-16,22-23,25-29,35H,11,17-21H2,1-10H3/t22-,23-,25+,26+,27+,28+,29-/m1/s1
InChIKeySTYPONCDFMQGPN-OQUGKOETSA-N
MW605.89 g/mol
LogP6.56
Rot. Bonds12

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-hydroxy-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-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one (PubChem CID 25053808) has the molecular formula C33H55NO7Si and a molecular weight of 605.89 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-hydroxy-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-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one
PubChem CID25053808
Molecular FormulaC33H55NO7Si
Molecular Weight605.89 g/mol
Exact Mass605.37
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-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one
SMILESCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)[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/C33H55NO7Si/c1-11-27(30(36)34-25(20-38-31(34)37)18-24-15-13-12-14-16-24)29(35)23(3)17-22(2)28-19-26(40-33(7,8)41-28)21-39-42(9,10)32(4,5)6/h12-16,22-23,25-29,35H,11,17-21H2,1-10H3/t22-,23-,25+,26+,27+,28+,29-/m1/s1
InChIKeySTYPONCDFMQGPN-OQUGKOETSA-N
XLogP6.56
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.89
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-[(2R,3R,4S,6S)-3,7-dihydroxy-4-methoxy-2,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 137646396
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-[(2R)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030321
(4R)-4-benzyl-3-[(2S)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030324
(4S)-4-benzyl-3-[(2R)-2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030325
(4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one
CID 11112627
(4R)-4-benzyl-3-[(2R,3S,4R,5R)-3-hydroxy-2,4-dimethyl-5-tri(propan-2-yl)silyloxyhexanoyl]-1,3-oxazolidin-2-one
CID 10962013
(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
(4R)-4-benzyl-3-[(E,2R,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,6-dimethylnon-6-enoyl]-1,3-oxazolidin-2-one
CID 11283232
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11625597
(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)-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

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-hydroxy-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-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one (CID 25053808) 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-hydroxy-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-hydroxy-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-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one is CC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)[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-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one?
The InChIKey is STYPONCDFMQGPN-OQUGKOETSA-N. The full InChI is InChI=1S/C33H55NO7Si/c1-11-27(30(36)34-25(20-38-31(34)37)18-24-15-13-12-14-16-24)29(35)23(3)17-22(2)28-19-26(40-33(7,8)41-28)21-39-42(9,10)32(4,5)6/h12-16,22-23,25-29,35H,11,17-21H2,1-10H3/t22-,23-,25+,26+,27+,28+,29-/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-hydroxy-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-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 605.89 g/mol, XLogP of 6.56, 12 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,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 is sourced from PubChem (CID 25053808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).