(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one

C49H80O8Si3 — CID 10898229

IUPAC(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@]2(C)C[C@H]3O[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CCCC1=O
InChIInChI=1S/C49H80O8Si3/c1-46(2,3)58(11,12)52-34-43-38(50)28-21-29-44-49(10,56-43)33-42-39(54-44)32-40-45(55-42)41(57-59(13,14)47(4,5)6)31-35(53-40)23-22-30-51-60(48(7,8)9,36-24-17-15-18-25-36)37-26-19-16-20-27-37/h15-20,24-27,35,39-45H,21-23,28-34H2,1-14H3/t35-,39+,40-,41+,42-,43-,44-,45-,49+/m1/s1
InChIKeyUUORQSXIINKCNV-HWPKNYEQSA-N
MW881.43 g/mol
LogP10.12
Rot. Bonds12

About (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one

(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one (PubChem CID 10898229) has the molecular formula C49H80O8Si3 and a molecular weight of 881.43 g/mol. Its IUPAC name is (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one.

Molecular Properties

Compound Name(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one
PubChem CID10898229
Molecular FormulaC49H80O8Si3
Molecular Weight881.43 g/mol
Exact Mass880.52
IUPAC Name(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@]2(C)C[C@H]3O[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CCCC1=O
InChIInChI=1S/C49H80O8Si3/c1-46(2,3)58(11,12)52-34-43-38(50)28-21-29-44-49(10,56-43)33-42-39(54-44)32-40-45(55-42)41(57-59(13,14)47(4,5)6)31-35(53-40)23-22-30-51-60(48(7,8)9,36-24-17-15-18-25-36)37-26-19-16-20-27-37/h15-20,24-27,35,39-45H,21-23,28-34H2,1-14H3/t35-,39+,40-,41+,42-,43-,44-,45-,49+/m1/s1
InChIKeyUUORQSXIINKCNV-HWPKNYEQSA-N
XLogP10.12
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.43
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one with MolForge

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Related Compounds

(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 11732638
(1S,3R,5R,7R,9S,13S,14S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-5,8,8,14-tetramethyl-15-tri(propan-2-yl)silyloxy-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione
CID 60153050
(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 100941790
(1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-40-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methoxy-5,5,13,13,19,20,22-heptamethyl-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-17,37-dione
CID 134905194
(1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one
CID 10973379
(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde
CID 10996541
1-[(2S,3S,4aR,8aS)-3-[[(2R,3S,4aR,6S,7R,9aS)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanone
CID 10996739
(1S,3R,6R,8S,10R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
CID 11038169
4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one
CID 11115797
3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal
CID 11125944
(1R,3S,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-one
CID 11194235
(2R,4R,5S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[dimethyl(phenyl)silyl]-4-[(S)-hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-6-propa-1,2-dienyloxan-3-one
CID 11217084

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one?
The IUPAC name of (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one (CID 10898229) is (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one.
What is the SMILES notation for (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one?
The canonical SMILES for (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@]2(C)C[C@H]3O[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CCCC1=O.
What is the InChIKey of (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one?
The InChIKey is UUORQSXIINKCNV-HWPKNYEQSA-N. The full InChI is InChI=1S/C49H80O8Si3/c1-46(2,3)58(11,12)52-34-43-38(50)28-21-29-44-49(10,56-43)33-42-39(54-44)32-40-45(55-42)41(57-59(13,14)47(4,5)6)31-35(53-40)23-22-30-51-60(48(7,8)9,36-24-17-15-18-25-36)37-26-19-16-20-27-37/h15-20,24-27,35,39-45H,21-23,28-34H2,1-14H3/t35-,39+,40-,41+,42-,43-,44-,45-,49+/m1/s1.
What are the key properties of (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one?
(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one has a molecular weight of 881.43 g/mol, XLogP of 10.12, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-7-one is sourced from PubChem (CID 10898229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).