[(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate

C27H48O7Si — CID 101340984

IUPAC[(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)O[C@H]([C@H](C)C(=O)[C@@]2(C)O[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)CC[C@@H]1C
InChIInChI=1S/C27H48O7Si/c1-16(2)21(34-35(10,11)26(6,7)8)14-23-27(9,33-23)25(30)18(4)20-13-12-17(3)22(31-19(5)28)15-24(29)32-20/h16-18,20-23H,12-15H2,1-11H3/t17-,18-,20-,21-,22+,23+,27-/m0/s1
InChIKeyPXXZMNSEYNMGFU-MDVZYQCJSA-N
MW512.76 g/mol
LogP5.45
Rot. Bonds9

About [(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate

[(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate (PubChem CID 101340984) has the molecular formula C27H48O7Si and a molecular weight of 512.76 g/mol. Its IUPAC name is [(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate
PubChem CID101340984
Molecular FormulaC27H48O7Si
Molecular Weight512.76 g/mol
Exact Mass512.32
IUPAC Name[(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)O[C@H]([C@H](C)C(=O)[C@@]2(C)O[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)CC[C@@H]1C
InChIInChI=1S/C27H48O7Si/c1-16(2)21(34-35(10,11)26(6,7)8)14-23-27(9,33-23)25(30)18(4)20-13-12-17(3)22(31-19(5)28)15-24(29)32-20/h16-18,20-23H,12-15H2,1-11H3/t17-,18-,20-,21-,22+,23+,27-/m0/s1
InChIKeyPXXZMNSEYNMGFU-MDVZYQCJSA-N
XLogP5.45
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.76
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Octalactin A
CID 10871992
[(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate
CID 11733359
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate
CID 25170445
methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
CID 135020846
4-Hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one
CID 14889927
(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 122595078
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 153520756
(4R,5S,8S)-4-hydroxy-8-[(2S)-1-[(2S,3S)-3-[(2S)-2-hydroxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one
CID 10089634
methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate
CID 10838522
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11092790
(4S,5R,8R)-4-hydroxy-8-[(2R)-1-[(2R,3S)-3-[(2R)-2-hydroxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one
CID 11100384

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate?
The IUPAC name of [(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate (CID 101340984) is [(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate.
What is the SMILES notation for [(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate?
The canonical SMILES for [(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate is CC(=O)O[C@@H]1CC(=O)O[C@H]([C@H](C)C(=O)[C@@]2(C)O[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)CC[C@@H]1C.
What is the InChIKey of [(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate?
The InChIKey is PXXZMNSEYNMGFU-MDVZYQCJSA-N. The full InChI is InChI=1S/C27H48O7Si/c1-16(2)21(34-35(10,11)26(6,7)8)14-23-27(9,33-23)25(30)18(4)20-13-12-17(3)22(31-19(5)28)15-24(29)32-20/h16-18,20-23H,12-15H2,1-11H3/t17-,18-,20-,21-,22+,23+,27-/m0/s1.
What are the key properties of [(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate?
[(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate has a molecular weight of 512.76 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate is sourced from PubChem (CID 101340984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).