(1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one

C33H60O8Si2 — CID 166448491

IUPAC(1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@]2(C)CC[C@H](O)[C@@](O)(CO)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C1C3(C)C
InChIInChI=1S/C33H60O8Si2/c1-13-43(14-2,15-3)41-23-18-31(10)17-16-24(35)32(37,20-34)26(31)27-33(39-28(36)38-27)19-22(21(4)25(23)30(33,8)9)40-42(11,12)29(5,6)7/h22-24,26-27,34-35,37H,13-20H2,1-12H3/t22-,23+,24-,26-,27-,31-,32-,33+/m0/s1
InChIKeyRLOFODXYOIFUPM-KKOFFXBKSA-N
MW641.01 g/mol
LogP6.69
Rot. Bonds8

About (1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one

(1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one (PubChem CID 166448491) has the molecular formula C33H60O8Si2 and a molecular weight of 641.01 g/mol. Its IUPAC name is (1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one.

Molecular Properties

Compound Name(1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one
PubChem CID166448491
Molecular FormulaC33H60O8Si2
Molecular Weight641.01 g/mol
Exact Mass640.38
IUPAC Name(1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@]2(C)CC[C@H](O)[C@@](O)(CO)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C1C3(C)C
InChIInChI=1S/C33H60O8Si2/c1-13-43(14-2,15-3)41-23-18-31(10)17-16-24(35)32(37,20-34)26(31)27-33(39-28(36)38-27)19-22(21(4)25(23)30(33,8)9)40-42(11,12)29(5,6)7/h22-24,26-27,34-35,37H,13-20H2,1-12H3/t22-,23+,24-,26-,27-,31-,32-,33+/m0/s1
InChIKeyRLOFODXYOIFUPM-KKOFFXBKSA-N
XLogP6.69
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.01
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one with MolForge

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Related Compounds

methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate
CID 54696010
[(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,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione
CID 11734197
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-15-acetyloxy-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4-dioxa-9-selenapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-18-yl] (2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
CID 10510244
(1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
CID 11134179
[(1S,5S,6S,7S,8S,10S,11S,13R,16S)-7-hydroxy-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate
CID 101479621
[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
CID 59904694
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
CID 59989732
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-methylcyclopent-2-en-1-one
CID 67642304
[(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate
CID 24741892
(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
ethyl (1R,4S,7S,8R,11R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-6,10-dioxo-5-oxatricyclo[5.2.2.04,8]undecane-11-carboxylate
CID 102121639

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one?
The IUPAC name of (1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one (CID 166448491) is (1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one.
What is the SMILES notation for (1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one?
The canonical SMILES for (1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one is CC[Si](CC)(CC)O[C@@H]1C[C@]2(C)CC[C@H](O)[C@@](O)(CO)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C1C3(C)C.
What is the InChIKey of (1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one?
The InChIKey is RLOFODXYOIFUPM-KKOFFXBKSA-N. The full InChI is InChI=1S/C33H60O8Si2/c1-13-43(14-2,15-3)41-23-18-31(10)17-16-24(35)32(37,20-34)26(31)27-33(39-28(36)38-27)19-22(21(4)25(23)30(33,8)9)40-42(11,12)29(5,6)7/h22-24,26-27,34-35,37H,13-20H2,1-12H3/t22-,23+,24-,26-,27-,31-,32-,33+/m0/s1.
What are the key properties of (1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one?
(1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one has a molecular weight of 641.01 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one is sourced from PubChem (CID 166448491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).