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

C25H44O8Si — CID 157445872

IUPAC2-[(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
SMILESC[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]4C[C@@H]3O2)O[C@@H](CC(=O)O)[C@H]1O
InChIInChI=1S/C25H44O8Si/c1-14-11-25(31-17(21(14)28)10-20(26)27)12-15(2)22-18(32-25)9-16-19(30-22)13-29-34(33-16,23(3,4)5)24(6,7)8/h14-19,21-22,28H,9-13H2,1-8H3,(H,26,27)/t14-,15-,16+,17-,18-,19+,21-,22-,25+/m0/s1
InChIKeyFPZBDJSSHUSDSE-QUFBWPSISA-N
MW500.71 g/mol
LogP3.98
Rot. Bonds2

About 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

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 (PubChem CID 157445872) has the molecular formula C25H44O8Si and a molecular weight of 500.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID157445872
Molecular FormulaC25H44O8Si
Molecular Weight500.71 g/mol
Exact Mass500.28
IUPAC Name2-[(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
SMILESC[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]4C[C@@H]3O2)O[C@@H](CC(=O)O)[C@H]1O
InChIInChI=1S/C25H44O8Si/c1-14-11-25(31-17(21(14)28)10-20(26)27)12-15(2)22-18(32-25)9-16-19(30-22)13-29-34(33-16,23(3,4)5)24(6,7)8/h14-19,21-22,28H,9-13H2,1-8H3,(H,26,27)/t14-,15-,16+,17-,18-,19+,21-,22-,25+/m0/s1
InChIKeyFPZBDJSSHUSDSE-QUFBWPSISA-N
XLogP3.98
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 163105023
[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(2-methylpropanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 163105857
(-)-Stansin 3
CID 163106547
methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate
CID 101216701
[(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate
CID 134882617
methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 91559011
2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
CID 142514574
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
carbanide;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-ol;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one
CID 157953843
[(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 158340936
(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1S,3R,8R,10S,14S)-6,6-ditert-butyl-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-one;sulfide
CID 158777004

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]4C[C@@H]3O2)O[C@@H](CC(=O)O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is FPZBDJSSHUSDSE-QUFBWPSISA-N. The full InChI is InChI=1S/C25H44O8Si/c1-14-11-25(31-17(21(14)28)10-20(26)27)12-15(2)22-18(32-25)9-16-19(30-22)13-29-34(33-16,23(3,4)5)24(6,7)8/h14-19,21-22,28H,9-13H2,1-8H3,(H,26,27)/t14-,15-,16+,17-,18-,19+,21-,22-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 500.71 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157445872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).