(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

C36H72O8Si3 — CID 24786429

IUPAC(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
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@]3(O)C(=O)O[C@@H]([C@H]3O2)[C@@]1(O)[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(38)31(41-29)32(42-33(35)37)36(30,39)28(13)24-40-47(25(7)8,26(9)10)27(11)12/h25-32,38-39H,15-24H2,1-14H3/t28-,29-,30+,31-,32+,34-,35+,36-/m1/s1
InChIKeyYBRLVDNVTKRYMN-IYJIBUMKSA-N
MW717.22 g/mol
LogP8.32
Rot. Bonds17

About (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

(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 (PubChem CID 24786429) has the molecular formula C36H72O8Si3 and a molecular weight of 717.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24786429
Molecular FormulaC36H72O8Si3
Molecular Weight717.22 g/mol
Exact Mass716.45
IUPAC Name(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
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@]3(O)C(=O)O[C@@H]([C@H]3O2)[C@@]1(O)[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(38)31(41-29)32(42-33(35)37)36(30,39)28(13)24-40-47(25(7)8,26(9)10)27(11)12/h25-32,38-39H,15-24H2,1-14H3/t28-,29-,30+,31-,32+,34-,35+,36-/m1/s1
InChIKeyYBRLVDNVTKRYMN-IYJIBUMKSA-N
XLogP8.32
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.22
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
tert-butyl (2R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
CID 135013981
tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
CID 135014219
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
methyl 2-((2R,3R,5R,6S)-6-((2R,3R,4R,6R)-6-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-6-methyl-5-((triethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731518
methyl 2-((2R,3R,5R,6S)-6-((2R,3R,4S,6R)-6-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-6-methyl-5-((triethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731539
(1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 11382416
(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-[tri(propan-2-yl)silyloxymethyl]-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101270025
1,3,10,11-tetrahydro-2,3,10,11-tetrahydroxy-brefeldin A
CID 24202575
3-[6-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-methyloxan-2-yl]-4-methyloxolane-2,5-dione
CID 59917216
3-[4-[Tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-methyloxan-3-yl]-4-methyloxolane-2,5-dione
CID 59917217
[4-[Tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917219

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@]3(O)C(=O)O[C@@H]([C@H]3O2)[C@@]1(O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is YBRLVDNVTKRYMN-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(38)31(41-29)32(42-33(35)37)36(30,39)28(13)24-40-47(25(7)8,26(9)10)27(11)12/h25-32,38-39H,15-24H2,1-14H3/t28-,29-,30+,31-,32+,34-,35+,36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 717.22 g/mol, XLogP of 8.32, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24786429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).