[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate

C41H65FO7Si2 — CID 54300129

IUPAC[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate
SMILESC[C@H]1C=CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OC(=O)C(C)(C)OCc3ccc(F)cc3)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C41H65FO7Si2/c1-27-14-17-29-22-32(48-50(10,11)39(2,3)4)24-35(47-38(44)41(8,9)45-26-28-15-18-30(42)19-16-28)37(29)34(27)21-20-31-23-33(25-36(43)46-31)49-51(12,13)40(5,6)7/h14-19,22,27,31-35,37H,20-21,23-26H2,1-13H3/t27-,31+,32+,33+,34-,35-,37-/m0/s1
InChIKeySDPLJMJQMXFHDY-UKQMDKMUSA-N
MW745.13 g/mol
LogP10.07
Rot. Bonds12

About [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate

[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate (PubChem CID 54300129) has the molecular formula C41H65FO7Si2 and a molecular weight of 745.13 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate
PubChem CID54300129
Molecular FormulaC41H65FO7Si2
Molecular Weight745.13 g/mol
Exact Mass744.43
IUPAC Name[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate
SMILESC[C@H]1C=CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OC(=O)C(C)(C)OCc3ccc(F)cc3)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C41H65FO7Si2/c1-27-14-17-29-22-32(48-50(10,11)39(2,3)4)24-35(47-38(44)41(8,9)45-26-28-15-18-30(42)19-16-28)37(29)34(27)21-20-31-23-33(25-36(43)46-31)49-51(12,13)40(5,6)7/h14-19,22,27,31-35,37H,20-21,23-26H2,1-13H3/t27-,31+,32+,33+,34-,35-,37-/m0/s1
InChIKeySDPLJMJQMXFHDY-UKQMDKMUSA-N
XLogP10.07
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.13
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate (CID 54300129) is [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate is C[C@H]1C=CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OC(=O)C(C)(C)OCc3ccc(F)cc3)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate?
The InChIKey is SDPLJMJQMXFHDY-UKQMDKMUSA-N. The full InChI is InChI=1S/C41H65FO7Si2/c1-27-14-17-29-22-32(48-50(10,11)39(2,3)4)24-35(47-38(44)41(8,9)45-26-28-15-18-30(42)19-16-28)37(29)34(27)21-20-31-23-33(25-36(43)46-31)49-51(12,13)40(5,6)7/h14-19,22,27,31-35,37H,20-21,23-26H2,1-13H3/t27-,31+,32+,33+,34-,35-,37-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate?
[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate has a molecular weight of 745.13 g/mol, XLogP of 10.07, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate is sourced from PubChem (CID 54300129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).