ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate

C22H42O7Si — CID 11328309

IUPACethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O7Si/c1-10-25-18(24)13-15(23)19-16(29-30(8,9)20(2,3)4)11-12-22(7,28-19)17-14-26-21(5,6)27-17/h15-17,19,23H,10-14H2,1-9H3/t15?,16-,17+,19+,22-/m0/s1
InChIKeyNJQQLLBFYCFUNS-BITOQAGASA-N
MW446.66 g/mol
LogP3.78
Rot. Bonds7

About ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate

ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate (PubChem CID 11328309) has the molecular formula C22H42O7Si and a molecular weight of 446.66 g/mol. Its IUPAC name is ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate
PubChem CID11328309
Molecular FormulaC22H42O7Si
Molecular Weight446.66 g/mol
Exact Mass446.27
IUPAC Nameethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O7Si/c1-10-25-18(24)13-15(23)19-16(29-30(8,9)20(2,3)4)11-12-22(7,28-19)17-14-26-21(5,6)27-17/h15-17,19,23H,10-14H2,1-9H3/t15?,16-,17+,19+,22-/m0/s1
InChIKeyNJQQLLBFYCFUNS-BITOQAGASA-N
XLogP3.78
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate with MolForge

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Related Compounds

beta-D-Fructofuranosyl-alpha-D-glucopyranoside, monododecanoate
CID 5360776
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CID 161558
Scleroketide B
CID 170990578
beta-D-Fructofuranosyl-alpha-D-glucopyranoside monohexadecanoate
CID 5360814
[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadecanoate
CID 5360773
Sucrose palmitate stearate
CID 129632516
(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101242534
[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] decanoate
CID 169374
[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octanoate
CID 5484222
(5S)-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-5-methyloxolan-2-one
CID 11013732
methyl (2R,3S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropanoate
CID 11733426

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate?
The IUPAC name of ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate (CID 11328309) is ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate is CCOC(=O)CC(O)[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate?
The InChIKey is NJQQLLBFYCFUNS-BITOQAGASA-N. The full InChI is InChI=1S/C22H42O7Si/c1-10-25-18(24)13-15(23)19-16(29-30(8,9)20(2,3)4)11-12-22(7,28-19)17-14-26-21(5,6)27-17/h15-17,19,23H,10-14H2,1-9H3/t15?,16-,17+,19+,22-/m0/s1.
What are the key properties of ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate?
ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate has a molecular weight of 446.66 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate is sourced from PubChem (CID 11328309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).