(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid

C36H72O8Si3 — CID 24788134

IUPAC(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-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]2O[C@]12[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C36H72O8Si3/c1-15-45(16-2,17-3)43-30-23-34(14,44-46(18-4,19-5)20-6)29-21-22-35(39,33(37)38)31(41-29)32-36(30,42-32)28(13)24-40-47(25(7)8,26(9)10)27(11)12/h25-32,39H,15-24H2,1-14H3,(H,37,38)/t28-,29-,30+,31-,32+,34-,35+,36-/m1/s1
InChIKeyAOEZGXBLYNTUMU-IYJIBUMKSA-N
MW717.22 g/mol
LogP8.89
Rot. Bonds18

About (1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid

(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid (PubChem CID 24788134) has the molecular formula C36H72O8Si3 and a molecular weight of 717.22 g/mol. Its IUPAC name is (1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid
PubChem CID24788134
Molecular FormulaC36H72O8Si3
Molecular Weight717.22 g/mol
Exact Mass716.45
IUPAC Name(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-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]2O[C@]12[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C36H72O8Si3/c1-15-45(16-2,17-3)43-30-23-34(14,44-46(18-4,19-5)20-6)29-21-22-35(39,33(37)38)31(41-29)32-36(30,42-32)28(13)24-40-47(25(7)8,26(9)10)27(11)12/h25-32,39H,15-24H2,1-14H3,(H,37,38)/t28-,29-,30+,31-,32+,34-,35+,36-/m1/s1
InChIKeyAOEZGXBLYNTUMU-IYJIBUMKSA-N
XLogP8.89
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.22
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid with MolForge

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Related Compounds

[(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate
CID 11733359
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
(1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one
CID 24786311
(1R,4S,7R,8R,10S,11S,12R)-4,11-dihydroxy-8-methyl-8,10-bis(triethylsilyloxy)-11-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,13-dioxatricyclo[5.4.2.04,12]tridecan-3-one
CID 24786347
(1S,4S,7R,8R,10S,11S,12R)-4,11-dihydroxy-8-methyl-8,10-bis(triethylsilyloxy)-11-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,13-dioxatricyclo[5.4.2.04,12]tridecan-3-one
CID 24786429
(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carbaldehyde
CID 24786430
potassium (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 24788089
(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
(1R,4S,7R,8R,10S,11S,12R)-4,11-dihydroxy-8-methyl-8,10-bis(triethylsilyloxy)-11-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,13-dioxatricyclo[5.4.2.04,12]tridecan-3-one
CID 101856973
(1S,2S,4S,5S,7R,8S,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid
CID 101856976
methyl 2-[(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxypentyl]oxiran-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
CID 102088980

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid?
The IUPAC name of (1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid (CID 24788134) is (1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid?
The canonical SMILES for (1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-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]2O[C@]12[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid?
The InChIKey is AOEZGXBLYNTUMU-IYJIBUMKSA-N. The full InChI is InChI=1S/C36H72O8Si3/c1-15-45(16-2,17-3)43-30-23-34(14,44-46(18-4,19-5)20-6)29-21-22-35(39,33(37)38)31(41-29)32-36(30,42-32)28(13)24-40-47(25(7)8,26(9)10)27(11)12/h25-32,39H,15-24H2,1-14H3,(H,37,38)/t28-,29-,30+,31-,32+,34-,35+,36-/m1/s1.
What are the key properties of (1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid?
(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid has a molecular weight of 717.22 g/mol, XLogP of 8.89, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid is sourced from PubChem (CID 24788134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).