(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

C36H72O8Si3 — CID 24786347

IUPAC(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
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-KZSBNXGPSA-N
MW717.22 g/mol
LogP8.32
Rot. Bonds17

About (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

(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 (PubChem CID 24786347) has the molecular formula C36H72O8Si3 and a molecular weight of 717.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24786347
Molecular FormulaC36H72O8Si3
Molecular Weight717.22 g/mol
Exact Mass716.45
IUPAC Name(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
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-KZSBNXGPSA-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 (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 with MolForge

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Related Compounds

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[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 10886996
[(1S,2R,5S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-en-5-yl]oxy-triethylsilane
CID 135068392
2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate
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1-[(1S,2R)-1-methyl-2-triethylsilyloxycyclopentyl]pentan-1-one
CID 101364444
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 163810966
methyl 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate
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(4R,5R)-5-ethyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
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triethyl-[[(4R,6R,8R,10S,13R)-10-(5-iodo-2-methylidenepentyl)-13-methyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane
CID 24850935

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is YBRLVDNVTKRYMN-KZSBNXGPSA-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 (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?
(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 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 (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 is sourced from PubChem (CID 24786347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).