[(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate

C40H43NO8Si — CID 102385309

IUPAC[(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate
SMILESCN(C)c1ccc(C(=O)O[C@@H]2[C@H]3OC4(C)O[C@H]([C@H]3OC(=O)c3ccc5ccc6cccc7ccc3c5c67)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O4)cc1
InChIInChI=1S/C40H43NO8Si/c1-39(2,3)50(7,8)49-36-34-31(44-37(42)25-14-18-26(19-15-25)41(5)6)33-32(35(36)48-40(4,46-33)47-34)45-38(43)28-21-17-24-13-12-22-10-9-11-23-16-20-27(28)30(24)29(22)23/h9-21,31-36H,1-8H3/t31-,32+,33-,34+,35-,36+,40?/m1/s1
InChIKeyWKQBBDNPJKNVQE-UQLYITECSA-N
MW693.87 g/mol
LogP7.66
Rot. Bonds7

About [(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate

[(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate (PubChem CID 102385309) has the molecular formula C40H43NO8Si and a molecular weight of 693.87 g/mol. Its IUPAC name is [(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate.

Molecular Properties

Compound Name[(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate
PubChem CID102385309
Molecular FormulaC40H43NO8Si
Molecular Weight693.87 g/mol
Exact Mass693.28
IUPAC Name[(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate
SMILESCN(C)c1ccc(C(=O)O[C@@H]2[C@H]3OC4(C)O[C@H]([C@H]3OC(=O)c3ccc5ccc6cccc7ccc3c5c67)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O4)cc1
InChIInChI=1S/C40H43NO8Si/c1-39(2,3)50(7,8)49-36-34-31(44-37(42)25-14-18-26(19-15-25)41(5)6)33-32(35(36)48-40(4,46-33)47-34)45-38(43)28-21-17-24-13-12-22-10-9-11-23-16-20-27(28)30(24)29(22)23/h9-21,31-36H,1-8H3/t31-,32+,33-,34+,35-,36+,40?/m1/s1
InChIKeyWKQBBDNPJKNVQE-UQLYITECSA-N
XLogP7.66
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate with MolForge

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Related Compounds

[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate
CID 139115330
[(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate
CID 101173894
[(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate
CID 15981790
methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate
CID 70948251
[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 67152952
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline
CID 101155313
[(1R,2R)-2-hydroxycyclohexyl] 4-(dimethylamino)benzoate
CID 15087947
pyrene-1-carbonyl bromide
CID 175286492

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate?
The IUPAC name of [(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate (CID 102385309) is [(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate.
What is the SMILES notation for [(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate?
The canonical SMILES for [(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate is CN(C)c1ccc(C(=O)O[C@@H]2[C@H]3OC4(C)O[C@H]([C@H]3OC(=O)c3ccc5ccc6cccc7ccc3c5c67)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O4)cc1.
What is the InChIKey of [(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate?
The InChIKey is WKQBBDNPJKNVQE-UQLYITECSA-N. The full InChI is InChI=1S/C40H43NO8Si/c1-39(2,3)50(7,8)49-36-34-31(44-37(42)25-14-18-26(19-15-25)41(5)6)33-32(35(36)48-40(4,46-33)47-34)45-38(43)28-21-17-24-13-12-22-10-9-11-23-16-20-27(28)30(24)29(22)23/h9-21,31-36H,1-8H3/t31-,32+,33-,34+,35-,36+,40?/m1/s1.
What are the key properties of [(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate?
[(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate has a molecular weight of 693.87 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate is sourced from PubChem (CID 102385309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).