(1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one

C28H50O7Si — CID 101077329

IUPAC(1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one
SMILESCC(C)[Si](OCC[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4COC(C)(C)O[C@H]4CC[C@H]3O[C@@]2(C)CC1=O)(C(C)C)C(C)C
InChIInChI=1S/C28H50O7Si/c1-17(2)36(18(3)4,19(5)6)31-13-12-21-20(29)15-28(9)26(33-21)14-24-22(35-28)10-11-23-25(32-24)16-30-27(7,8)34-23/h17-19,21-26H,10-16H2,1-9H3/t21-,22+,23-,24-,25+,26+,28-/m0/s1
InChIKeyMUUVCAGXYYIXJV-ROIVGDJNSA-N
MW526.79 g/mol
LogP5.54
Rot. Bonds7

About (1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one

(1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one (PubChem CID 101077329) has the molecular formula C28H50O7Si and a molecular weight of 526.79 g/mol. Its IUPAC name is (1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one.

Molecular Properties

Compound Name(1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one
PubChem CID101077329
Molecular FormulaC28H50O7Si
Molecular Weight526.79 g/mol
Exact Mass526.33
IUPAC Name(1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one
SMILESCC(C)[Si](OCC[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4COC(C)(C)O[C@H]4CC[C@H]3O[C@@]2(C)CC1=O)(C(C)C)C(C)C
InChIInChI=1S/C28H50O7Si/c1-17(2)36(18(3)4,19(5)6)31-13-12-21-20(29)15-28(9)26(33-21)14-24-22(35-28)10-11-23-25(32-24)16-30-27(7,8)34-23/h17-19,21-26H,10-16H2,1-9H3/t21-,22+,23-,24-,25+,26+,28-/m0/s1
InChIKeyMUUVCAGXYYIXJV-ROIVGDJNSA-N
XLogP5.54
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one with MolForge

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Related Compounds

(2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
CID 134955103
1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
CID 157141482
1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3',4',14-trimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
CID 161100139
(1S,3R,6S,7R,9S,12R,14S,17S,19R)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-15-one
CID 10930223
(1S,3R,6S,7R,9S,12R,14R,17S,19R)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-15-one
CID 11039470
(2R,4aR,8aS)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
CID 11200374
(2R)-2-[[(2S,3S,4R,4aR,6R,7S,8aR)-7-methoxy-6-(methoxymethyl)-4a-methyl-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]methyl]oxan-3-one
CID 11204203
1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one
CID 11316679
1-(5-Butan-2-yl-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl)propan-2-one
CID 157765768
1-(6,6-Ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl)propan-2-one
CID 160163088
1-(2-ethyl-3,4',8-trimethyl-3'-triethylsilyloxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl)propan-2-one
CID 160415449

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one?
The IUPAC name of (1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one (CID 101077329) is (1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one.
What is the SMILES notation for (1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one?
The canonical SMILES for (1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one is CC(C)[Si](OCC[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4COC(C)(C)O[C@H]4CC[C@H]3O[C@@]2(C)CC1=O)(C(C)C)C(C)C.
What is the InChIKey of (1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one?
The InChIKey is MUUVCAGXYYIXJV-ROIVGDJNSA-N. The full InChI is InChI=1S/C28H50O7Si/c1-17(2)36(18(3)4,19(5)6)31-13-12-21-20(29)15-28(9)26(33-21)14-24-22(35-28)10-11-23-25(32-24)16-30-27(7,8)34-23/h17-19,21-26H,10-16H2,1-9H3/t21-,22+,23-,24-,25+,26+,28-/m0/s1.
What are the key properties of (1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one?
(1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one has a molecular weight of 526.79 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one is sourced from PubChem (CID 101077329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).