[(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate

C52H50N2O7Si2 — CID 56642113

IUPAC[(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate
SMILESCC(=O)O[C@@H]1c2c(c3c(=O)c4cccc(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)c4c(=O)c=3c2=[N+]=[N-])[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2O[C@]12C
InChIInChI=1S/C52H50N2O7Si2/c1-32(55)58-48-43-41(47(49-52(48,8)59-49)61-63(51(5,6)7,35-26-17-11-18-27-35)36-28-19-12-20-29-36)40-42(44(43)54-53)46(57)39-37(45(40)56)30-21-31-38(39)60-62(50(2,3)4,33-22-13-9-14-23-33)34-24-15-10-16-25-34/h9-31,47-49H,1-8H3/t47-,48+,49-,52+/m0/s1
InChIKeyJGSOWEYBKXERIR-MUVMFNGBSA-N
MW871.15 g/mol
LogP6.62
Rot. Bonds9

About [(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate

[(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate (PubChem CID 56642113) has the molecular formula C52H50N2O7Si2 and a molecular weight of 871.15 g/mol. Its IUPAC name is [(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate
PubChem CID56642113
Molecular FormulaC52H50N2O7Si2
Molecular Weight871.15 g/mol
Exact Mass870.32
IUPAC Name[(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate
SMILESCC(=O)O[C@@H]1c2c(c3c(=O)c4cccc(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)c4c(=O)c=3c2=[N+]=[N-])[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2O[C@]12C
InChIInChI=1S/C52H50N2O7Si2/c1-32(55)58-48-43-41(47(49-52(48,8)59-49)61-63(51(5,6)7,35-26-17-11-18-27-35)36-28-19-12-20-29-36)40-42(44(43)54-53)46(57)39-37(45(40)56)30-21-31-38(39)60-62(50(2,3)4,33-22-13-9-14-23-33)34-24-15-10-16-25-34/h9-31,47-49H,1-8H3/t47-,48+,49-,52+/m0/s1
InChIKeyJGSOWEYBKXERIR-MUVMFNGBSA-N
XLogP6.62
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.15
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate with MolForge

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Related Compounds

[(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-oxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate
CID 56642111
[(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate
CID 56642112
CID 88569468
CID 88569468
tert-butyl-[[3-[tert-butyl(diphenyl)silyl]oxy-3H-inden-4-yl]oxy]-diphenylsilane
CID 69332486
[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate
CID 101050608
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-7-chloro-2,3-dihydro-1H-inden-2-yl] carbamate
CID 140845764
[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 171124282
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate
CID 15974333
2-butyl-6-[tert-butyl(diphenyl)silyl]oxybenzo[de]isoquinoline-1,3-dione
CID 102219022
[(1R,2R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl] carbamate
CID 140845775

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate?
The IUPAC name of [(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate (CID 56642113) is [(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate.
What is the SMILES notation for [(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate?
The canonical SMILES for [(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate is CC(=O)O[C@@H]1c2c(c3c(=O)c4cccc(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)c4c(=O)c=3c2=[N+]=[N-])[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2O[C@]12C.
What is the InChIKey of [(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate?
The InChIKey is JGSOWEYBKXERIR-MUVMFNGBSA-N. The full InChI is InChI=1S/C52H50N2O7Si2/c1-32(55)58-48-43-41(47(49-52(48,8)59-49)61-63(51(5,6)7,35-26-17-11-18-27-35)36-28-19-12-20-29-36)40-42(44(43)54-53)46(57)39-37(45(40)56)30-21-31-38(39)60-62(50(2,3)4,33-22-13-9-14-23-33)34-24-15-10-16-25-34/h9-31,47-49H,1-8H3/t47-,48+,49-,52+/m0/s1.
What are the key properties of [(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate?
[(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate has a molecular weight of 871.15 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate is sourced from PubChem (CID 56642113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).