[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate

C37H54O4Si — CID 168962275

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCCC(=O)CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2
InChIInChI=1S/C37H54O4Si/c1-35(2,3)42(31-20-12-9-13-21-31,32-22-14-10-15-23-32)40-27-16-8-7-11-18-30(38)19-17-24-34(39)41-33-28-29-25-26-37(33,6)36(29,4)5/h9-10,12-15,20-23,29,33H,7-8,11,16-19,24-28H2,1-6H3/t29-,33+,37+/m0/s1
InChIKeyMEATVIYCYPZWOU-VTISBKLCSA-N
MW590.92 g/mol
LogP8.01
Rot. Bonds15

About [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate (PubChem CID 168962275) has the molecular formula C37H54O4Si and a molecular weight of 590.92 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate
PubChem CID168962275
Molecular FormulaC37H54O4Si
Molecular Weight590.92 g/mol
Exact Mass590.38
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCCC(=O)CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2
InChIInChI=1S/C37H54O4Si/c1-35(2,3)42(31-20-12-9-13-21-31,32-22-14-10-15-23-32)40-27-16-8-7-11-18-30(38)19-17-24-34(39)41-33-28-29-25-26-37(33,6)36(29,4)5/h9-10,12-15,20-23,29,33H,7-8,11,16-19,24-28H2,1-6H3/t29-,33+,37+/m0/s1
InChIKeyMEATVIYCYPZWOU-VTISBKLCSA-N
XLogP8.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.92
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate (CID 168962275) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate is CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCCC(=O)CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate?
The InChIKey is MEATVIYCYPZWOU-VTISBKLCSA-N. The full InChI is InChI=1S/C37H54O4Si/c1-35(2,3)42(31-20-12-9-13-21-31,32-22-14-10-15-23-32)40-27-16-8-7-11-18-30(38)19-17-24-34(39)41-33-28-29-25-26-37(33,6)36(29,4)5/h9-10,12-15,20-23,29,33H,7-8,11,16-19,24-28H2,1-6H3/t29-,33+,37+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate has a molecular weight of 590.92 g/mol, XLogP of 8.01, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate is sourced from PubChem (CID 168962275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).