(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-carboxylic acid

C36H74O9Si3 — CID 24788090

IUPAC(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-carboxylic acid
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)O)[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/C36H74O9Si3/c1-15-46(16-2,17-3)44-30-23-34(14,45-47(18-4,19-5)20-6)29-21-22-35(40,33(38)39)32(43-29)31(37)36(30,41)28(13)24-42-48(25(7)8,26(9)10)27(11)12/h25-32,37,40-41H,15-24H2,1-14H3,(H,38,39)/t28-,29-,30+,31+,32-,34-,35+,36-/m1/s1
InChIKeyKMPXGFQWHFTJDK-PIVBJSOQSA-N
MW735.24 g/mol
LogP7.84
Rot. Bonds18

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 24788090) has the molecular formula C36H74O9Si3 and a molecular weight of 735.24 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID24788090
Molecular FormulaC36H74O9Si3
Molecular Weight735.24 g/mol
Exact Mass734.46
IUPAC Name(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-carboxylic acid
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)O)[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/C36H74O9Si3/c1-15-46(16-2,17-3)44-30-23-34(14,45-47(18-4,19-5)20-6)29-21-22-35(40,33(38)39)32(43-29)31(37)36(30,41)28(13)24-42-48(25(7)8,26(9)10)27(11)12/h25-32,37,40-41H,15-24H2,1-14H3,(H,38,39)/t28-,29-,30+,31+,32-,34-,35+,36-/m1/s1
InChIKeyKMPXGFQWHFTJDK-PIVBJSOQSA-N
XLogP7.84
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.24
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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-carboxylic acid 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 (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 24788090) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is CC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)O)[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 (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-carboxylic acid?
The InChIKey is KMPXGFQWHFTJDK-PIVBJSOQSA-N. The full InChI is InChI=1S/C36H74O9Si3/c1-15-46(16-2,17-3)44-30-23-34(14,45-47(18-4,19-5)20-6)29-21-22-35(40,33(38)39)32(43-29)31(37)36(30,41)28(13)24-42-48(25(7)8,26(9)10)27(11)12/h25-32,37,40-41H,15-24H2,1-14H3,(H,38,39)/t28-,29-,30+,31+,32-,34-,35+,36-/m1/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 735.24 g/mol, XLogP of 7.84, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 24788090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).