methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate

C37H76O9Si3 — CID 24786308

IUPACmethyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)OC)[C@H](O2)[C@H](O)[C@@]1(O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C37H76O9Si3/c1-16-47(17-2,18-3)45-31-24-35(14,46-48(19-4,20-5)21-6)30-22-23-36(40,34(39)42-15)33(44-30)32(38)37(31,41)29(13)25-43-49(26(7)8,27(9)10)28(11)12/h26-33,38,40-41H,16-25H2,1-15H3/t29-,30-,31+,32+,33-,35-,36+,37-/m1/s1
InChIKeyZJNIQLPWJQYMQD-WLSGVQNRSA-N
MW749.26 g/mol
LogP7.93
Rot. Bonds18

About methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate

methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate (PubChem CID 24786308) has the molecular formula C37H76O9Si3 and a molecular weight of 749.26 g/mol. Its IUPAC name is methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate
PubChem CID24786308
Molecular FormulaC37H76O9Si3
Molecular Weight749.26 g/mol
Exact Mass748.48
IUPAC Namemethyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)OC)[C@H](O2)[C@H](O)[C@@]1(O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C37H76O9Si3/c1-16-47(17-2,18-3)45-31-24-35(14,46-48(19-4,20-5)21-6)30-22-23-36(40,34(39)42-15)33(44-30)32(38)37(31,41)29(13)25-43-49(26(7)8,27(9)10)28(11)12/h26-33,38,40-41H,16-25H2,1-15H3/t29-,30-,31+,32+,33-,35-,36+,37-/m1/s1
InChIKeyZJNIQLPWJQYMQD-WLSGVQNRSA-N
XLogP7.93
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.26
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate with MolForge

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Related Compounds

dimethyl (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-hydroxyoxolane-2,3-dicarboxylate
CID 135020847
3-[6-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-methyloxan-2-yl]-4-methyloxolane-2,5-dione
CID 59917216
dimethyl (2S,3S)-2-[(3R,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-5,5-dimethyldioxolan-3-yl]-2,3-dihydroxybutanedioate
CID 87261792
dimethyl (2R,3R)-2-[(3R,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-5,5-dimethyldioxolan-3-yl]-2,3-dihydroxybutanedioate
CID 87261895
(3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione
CID 90320419
(3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione
CID 90320423
tert-butyl (2R)-2-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-6-[(2S)-1-methoxypropan-2-yl]-5-methyloxan-2-yl]propanoate
CID 10005222
tert-butyl (2S)-2-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-6-[(2S)-1-methoxypropan-2-yl]-5-methyloxan-2-yl]propanoate
CID 10073719
tert-butyl 2-[(2S,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-6-[(2S)-1-methoxypropan-2-yl]-5-methyloxan-2-yl]acetate
CID 10253820
tert-butyl 2-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-6-[(2S)-1-methoxypropan-2-yl]-5-methyloxan-2-yl]acetate
CID 10412037
tert-butyl (2S)-2-[(2S,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-6-[(2S)-1-methoxypropan-2-yl]-5-methyloxan-2-yl]propanoate
CID 10480131
ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate
CID 10928880

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate?
The IUPAC name of methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate (CID 24786308) is methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate is CC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)OC)[C@H](O2)[C@H](O)[C@@]1(O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate?
The InChIKey is ZJNIQLPWJQYMQD-WLSGVQNRSA-N. The full InChI is InChI=1S/C37H76O9Si3/c1-16-47(17-2,18-3)45-31-24-35(14,46-48(19-4,20-5)21-6)30-22-23-36(40,34(39)42-15)33(44-30)32(38)37(31,41)29(13)25-43-49(26(7)8,27(9)10)28(11)12/h26-33,38,40-41H,16-25H2,1-15H3/t29-,30-,31+,32+,33-,35-,36+,37-/m1/s1.
What are the key properties of methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate?
methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate has a molecular weight of 749.26 g/mol, XLogP of 7.93, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate is sourced from PubChem (CID 24786308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).