methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate

C23H46O7Si — CID 42600665

IUPACmethyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
SMILESCOCO[C@@H](CCOC(C)=O)[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C23H46O7Si/c1-15(2)31(16(3)4,17(5)6)30-22(19(8)23(25)27-11)18(7)21(29-14-26-10)12-13-28-20(9)24/h15-19,21-22H,12-14H2,1-11H3/t18-,19+,21-,22-/m0/s1
InChIKeyZERSPNFMCUGYTR-MXNKGDRCSA-N
MW462.70 g/mol
LogP4.93
Rot. Bonds15

About methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate

methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate (PubChem CID 42600665) has the molecular formula C23H46O7Si and a molecular weight of 462.70 g/mol. Its IUPAC name is methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
PubChem CID42600665
Molecular FormulaC23H46O7Si
Molecular Weight462.70 g/mol
Exact Mass462.30
IUPAC Namemethyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
SMILESCOCO[C@@H](CCOC(C)=O)[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C23H46O7Si/c1-15(2)31(16(3)4,17(5)6)30-22(19(8)23(25)27-11)18(7)21(29-14-26-10)12-13-28-20(9)24/h15-19,21-22H,12-14H2,1-11H3/t18-,19+,21-,22-/m0/s1
InChIKeyZERSPNFMCUGYTR-MXNKGDRCSA-N
XLogP4.93
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.70
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
[(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl] acetate
CID 11624354
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
CID 11248466
methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2S,3S)-3-methoxy-4-oxobutan-2-yl]-5-methyloxan-2-yl]acetate
CID 11362502
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one
CID 11844300
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
methyl (2R,3S,4S,5S)-7-hydroxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600666
7-Methoxy-13-methoxymethoxy-9-methyl-5-propyl-4,15-dioxa-bicyclo[9.3.1]pentadecan-3-one
CID 46844368
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 56590398

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate?
The IUPAC name of methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate (CID 42600665) is methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate.
What is the SMILES notation for methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate?
The canonical SMILES for methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate is COCO[C@@H](CCOC(C)=O)[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate?
The InChIKey is ZERSPNFMCUGYTR-MXNKGDRCSA-N. The full InChI is InChI=1S/C23H46O7Si/c1-15(2)31(16(3)4,17(5)6)30-22(19(8)23(25)27-11)18(7)21(29-14-26-10)12-13-28-20(9)24/h15-19,21-22H,12-14H2,1-11H3/t18-,19+,21-,22-/m0/s1.
What are the key properties of methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate?
methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate has a molecular weight of 462.70 g/mol, XLogP of 4.93, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate is sourced from PubChem (CID 42600665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).