(1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one

C39H50O4Si — CID 101084149

IUPAC(1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one
SMILESC[C@H]1C[C@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@]3(O2)C1=O
InChIInChI=1S/C39H50O4Si/c1-28-25-33-26-37(5)34(43-44(6,7)36(2,3)4)24-23-32(39(37,42-33)35(28)40)27-41-38(29-17-11-8-12-18-29,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,28,32-34H,23-27H2,1-7H3/t28-,32+,33-,34-,37+,39+/m0/s1
InChIKeyWJNRFIWSWQLFIX-BFGIMGROSA-N
MW610.91 g/mol
LogP8.94
Rot. Bonds8

About (1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one

(1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one (PubChem CID 101084149) has the molecular formula C39H50O4Si and a molecular weight of 610.91 g/mol. Its IUPAC name is (1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one.

Molecular Properties

Compound Name(1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one
PubChem CID101084149
Molecular FormulaC39H50O4Si
Molecular Weight610.91 g/mol
Exact Mass610.35
IUPAC Name(1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one
SMILESC[C@H]1C[C@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@]3(O2)C1=O
InChIInChI=1S/C39H50O4Si/c1-28-25-33-26-37(5)34(43-44(6,7)36(2,3)4)24-23-32(39(37,42-33)35(28)40)27-41-38(29-17-11-8-12-18-29,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,28,32-34H,23-27H2,1-7H3/t28-,32+,33-,34-,37+,39+/m0/s1
InChIKeyWJNRFIWSWQLFIX-BFGIMGROSA-N
XLogP8.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.91
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one with MolForge

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Related Compounds

(1R,2R,5S,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-12-oxatricyclo[6.3.1.01,6]dodec-9-en-11-one
CID 11027024
[(1R,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(trityloxymethyl)cyclopentyl]methanol
CID 101470588
(1R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-(trityloxymethyl)cyclopentan-1-ol
CID 46928266
(1S)-1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(trityloxymethyl)oxolan-2-yl]ethanol
CID 11285204
(1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one
CID 177385706
tert-butyl-dimethyl-[(1S,2S,3R)-2-phenylmethoxy-3-(trityloxymethyl)cyclopentyl]oxysilane
CID 25150053
2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
CID 18716197
(3aR,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(trityloxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-one
CID 10837621
tert-butyl-dimethyl-[1-(2-trityloxyethyl)piperidin-4-yl]oxysilane
CID 169157215
(2R,3R)-2-(iodomethyl)-2-methyl-3-(trityloxymethyl)oxirane
CID 102467326
CID 146029384
CID 146029384
(3R,5S)-3-trimethylsilyloxy-5-(trityloxymethyl)oxolan-2-one
CID 11155064

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one?
The IUPAC name of (1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one (CID 101084149) is (1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one.
What is the SMILES notation for (1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one?
The canonical SMILES for (1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one is C[C@H]1C[C@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@]3(O2)C1=O.
What is the InChIKey of (1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one?
The InChIKey is WJNRFIWSWQLFIX-BFGIMGROSA-N. The full InChI is InChI=1S/C39H50O4Si/c1-28-25-33-26-37(5)34(43-44(6,7)36(2,3)4)24-23-32(39(37,42-33)35(28)40)27-41-38(29-17-11-8-12-18-29,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,28,32-34H,23-27H2,1-7H3/t28-,32+,33-,34-,37+,39+/m0/s1.
What are the key properties of (1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one?
(1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one has a molecular weight of 610.91 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one is sourced from PubChem (CID 101084149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).