methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate

C36H68O11Si — CID 163053497

IUPACmethyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate
SMILESCC[C@@H](OCOC)[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C36H68O11Si/c1-19-25(42-20-40-15)35(13)29(43-33(9,10)46-35)22(3)26(37)21(2)28(38)36(14)30(44-34(11,12)47-36)23(4)27(24(5)31(39)41-16)45-48(17,18)32(6,7)8/h21-25,27-30,38H,19-20H2,1-18H3/t21-,22-,23-,24+,25+,27-,28+,29+,30+,35+,36+/m0/s1
InChIKeyFKZBLCZOLUNILC-MPNVBZEWSA-N
MW705.01 g/mol
LogP6.24
Rot. Bonds16

About methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate

methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate (PubChem CID 163053497) has the molecular formula C36H68O11Si and a molecular weight of 705.01 g/mol. Its IUPAC name is methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate
PubChem CID163053497
Molecular FormulaC36H68O11Si
Molecular Weight705.01 g/mol
Exact Mass704.45
IUPAC Namemethyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate
SMILESCC[C@@H](OCOC)[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C36H68O11Si/c1-19-25(42-20-40-15)35(13)29(43-33(9,10)46-35)22(3)26(37)21(2)28(38)36(14)30(44-34(11,12)47-36)23(4)27(24(5)31(39)41-16)45-48(17,18)32(6,7)8/h21-25,27-30,38H,19-20H2,1-18H3/t21-,22-,23-,24+,25+,27-,28+,29+,30+,35+,36+/m0/s1
InChIKeyFKZBLCZOLUNILC-MPNVBZEWSA-N
XLogP6.24
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.01
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate?
The IUPAC name of methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate (CID 163053497) is methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate.
What is the SMILES notation for methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate?
The canonical SMILES for methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate is CC[C@@H](OCOC)[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate?
The InChIKey is FKZBLCZOLUNILC-MPNVBZEWSA-N. The full InChI is InChI=1S/C36H68O11Si/c1-19-25(42-20-40-15)35(13)29(43-33(9,10)46-35)22(3)26(37)21(2)28(38)36(14)30(44-34(11,12)47-36)23(4)27(24(5)31(39)41-16)45-48(17,18)32(6,7)8/h21-25,27-30,38H,19-20H2,1-18H3/t21-,22-,23-,24+,25+,27-,28+,29+,30+,35+,36+/m0/s1.
What are the key properties of methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate?
methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate has a molecular weight of 705.01 g/mol, XLogP of 6.24, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate is sourced from PubChem (CID 163053497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).