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

C27H48O6Si — CID 161100139

IUPAC1-[(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
SMILESCC(=O)C[C@@H]1O[C@@]2(C[C@H](C)[C@@H]1C)C[C@H](C)[C@@H]1O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3C[C@@H]1O2
InChIInChI=1S/C27H48O6Si/c1-16-13-27(31-20(19(16)4)11-18(3)28)14-17(2)24-22(32-27)12-21-23(30-24)15-29-34(33-21,25(5,6)7)26(8,9)10/h16-17,19-24H,11-15H2,1-10H3/t16-,17-,19-,20-,21+,22-,23+,24-,27+/m0/s1
InChIKeyUIHSKFCMADDFCN-ZWDBFGIPSA-N
MW496.76 g/mol
LogP5.76
Rot. Bonds2

About 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

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 (PubChem CID 161100139) has the molecular formula C27H48O6Si and a molecular weight of 496.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID161100139
Molecular FormulaC27H48O6Si
Molecular Weight496.76 g/mol
Exact Mass496.32
IUPAC Name1-[(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
SMILESCC(=O)C[C@@H]1O[C@@]2(C[C@H](C)[C@@H]1C)C[C@H](C)[C@@H]1O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3C[C@@H]1O2
InChIInChI=1S/C27H48O6Si/c1-16-13-27(31-20(19(16)4)11-18(3)28)14-17(2)24-22(32-27)12-21-23(30-24)15-29-34(33-21,25(5,6)7)26(8,9)10/h16-17,19-24H,11-15H2,1-10H3/t16-,17-,19-,20-,21+,22-,23+,24-,27+/m0/s1
InChIKeyUIHSKFCMADDFCN-ZWDBFGIPSA-N
XLogP5.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(2R,2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one
CID 134472193
1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one
CID 134472195
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
2-[(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]acetic acid
CID 157363458
2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-hydroxy-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid
CID 157445872
methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
CID 158521782
2-[(1S,3R,8R,10S,12S,13R,14R)-6,6-ditert-butyl-13,14-dimethyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
CID 159911411
1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-hydroxy-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
CID 160153634
1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one
CID 161268407
methyl 2-[(1S,3R,8R,10S,12S,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
CID 173962120
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C[C@@H]1O[C@@]2(C[C@H](C)[C@@H]1C)C[C@H](C)[C@@H]1O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3C[C@@H]1O2.
What is the InChIKey of 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?
The InChIKey is UIHSKFCMADDFCN-ZWDBFGIPSA-N. The full InChI is InChI=1S/C27H48O6Si/c1-16-13-27(31-20(19(16)4)11-18(3)28)14-17(2)24-22(32-27)12-21-23(30-24)15-29-34(33-21,25(5,6)7)26(8,9)10/h16-17,19-24H,11-15H2,1-10H3/t16-,17-,19-,20-,21+,22-,23+,24-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.76 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161100139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).