methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate

C22H44O7Si — CID 135012656

IUPACmethyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate
SMILESCCC(C)O[C@@H]([C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1COC(C)(C)O1)[C@@H](O)C(=O)OC
InChIInChI=1S/C22H44O7Si/c1-10-15(5)27-20(18(23)21(24)25-9)16(6)19(17-14-26-22(7,8)28-17)29-30(11-2,12-3)13-4/h15-20,23H,10-14H2,1-9H3/t15?,16-,17+,18-,19-,20+/m1/s1
InChIKeyVCIMXIVKMQKZLM-CKBJSLFLSA-N
MW448.67 g/mol
LogP3.88
Rot. Bonds13

About methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate

methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate (PubChem CID 135012656) has the molecular formula C22H44O7Si and a molecular weight of 448.67 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate
PubChem CID135012656
Molecular FormulaC22H44O7Si
Molecular Weight448.67 g/mol
Exact Mass448.29
IUPAC Namemethyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate
SMILESCCC(C)O[C@@H]([C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1COC(C)(C)O1)[C@@H](O)C(=O)OC
InChIInChI=1S/C22H44O7Si/c1-10-15(5)27-20(18(23)21(24)25-9)16(6)19(17-14-26-22(7,8)28-17)29-30(11-2,12-3)13-4/h15-20,23H,10-14H2,1-9H3/t15?,16-,17+,18-,19-,20+/m1/s1
InChIKeyVCIMXIVKMQKZLM-CKBJSLFLSA-N
XLogP3.88
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate with MolForge

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Related Compounds

(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
methyl (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
CID 10893444
methyl (4R,5S)-5-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-triethylsilyloxypropan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11539292
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one
CID 21600675
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyoctanoate
CID 23642893
methyl (2R,3S,4S,5S)-7-hydroxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600666
methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate
CID 101216701
ethyl 2-[(1R,5R,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472100
ethyl 2-[(1R,5R,6R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472101
ethyl 2-[(1R,5R,6S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472102
ethyl 2-[(1R,5R,6S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472103
(1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one
CID 134846360

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate?
The IUPAC name of methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate (CID 135012656) is methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate.
What is the SMILES notation for methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate?
The canonical SMILES for methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate is CCC(C)O[C@@H]([C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1COC(C)(C)O1)[C@@H](O)C(=O)OC.
What is the InChIKey of methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate?
The InChIKey is VCIMXIVKMQKZLM-CKBJSLFLSA-N. The full InChI is InChI=1S/C22H44O7Si/c1-10-15(5)27-20(18(23)21(24)25-9)16(6)19(17-14-26-22(7,8)28-17)29-30(11-2,12-3)13-4/h15-20,23H,10-14H2,1-9H3/t15?,16-,17+,18-,19-,20+/m1/s1.
What are the key properties of methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate?
methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate has a molecular weight of 448.67 g/mol, XLogP of 3.88, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate is sourced from PubChem (CID 135012656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).