[(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

C54H56O8Si2 — CID 56642111

IUPAC[(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
SMILESCOc1c2c(c(OC)c3c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cccc13)C(=O)C1=C2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2O[C@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C54H56O8Si2/c1-34(55)59-50-45-43(49(51-54(50,8)60-51)62-64(53(5,6)7,37-28-19-13-20-29-37)38-30-21-14-22-31-38)42-44(46(45)56)48(58-10)41-39(47(42)57-9)32-23-33-40(41)61-63(52(2,3)4,35-24-15-11-16-25-35)36-26-17-12-18-27-36/h11-33,49-51H,1-10H3/t49-,50+,51-,54+/m0/s1
InChIKeyDFEWZULREODPOO-VGBRAASVSA-N
MW889.21 g/mol
LogP8.79
Rot. Bonds11

About [(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

[(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 (PubChem CID 56642111) has the molecular formula C54H56O8Si2 and a molecular weight of 889.21 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID56642111
Molecular FormulaC54H56O8Si2
Molecular Weight889.21 g/mol
Exact Mass888.35
IUPAC Name[(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
SMILESCOc1c2c(c(OC)c3c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cccc13)C(=O)C1=C2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2O[C@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C54H56O8Si2/c1-34(55)59-50-45-43(49(51-54(50,8)60-51)62-64(53(5,6)7,37-28-19-13-20-29-37)38-30-21-14-22-31-38)42-44(46(45)56)48(58-10)41-39(47(42)57-9)32-23-33-40(41)61-63(52(2,3)4,35-24-15-11-16-25-35)36-26-17-12-18-27-36/h11-33,49-51H,1-10H3/t49-,50+,51-,54+/m0/s1
InChIKeyDFEWZULREODPOO-VGBRAASVSA-N
XLogP8.79
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.21
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1c2c(c(OC)c3c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cccc13)C(=O)C1=C2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2O[C@]2(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is DFEWZULREODPOO-VGBRAASVSA-N. The full InChI is InChI=1S/C54H56O8Si2/c1-34(55)59-50-45-43(49(51-54(50,8)60-51)62-64(53(5,6)7,37-28-19-13-20-29-37)38-30-21-14-22-31-38)42-44(46(45)56)48(58-10)41-39(47(42)57-9)32-23-33-40(41)61-63(52(2,3)4,35-24-15-11-16-25-35)36-26-17-12-18-27-36/h11-33,49-51H,1-10H3/t49-,50+,51-,54+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 889.21 g/mol, XLogP of 8.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 56642111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).