(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

C42H76O5Si3 — CID 10974685

IUPAC(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
SMILESCC[Si](CC)(CC)O[C@H]1C/C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/C=C\C(=O)O[C@H](C)CCC/C=C/C=C/[C@H](O[Si](CC)(CC)CC)C1
InChIInChI=1S/C42H76O5Si3/c1-13-49(14-2,15-3)46-39-33-25-21-19-20-24-30-37(7)44-41(43)35-29-23-27-32-38(45-48(11,12)42(8,9)10)31-26-22-28-34-40(36-39)47-50(16-4,17-5)18-6/h19,21-23,25-29,31,33,35,37-40H,13-18,20,24,30,32,34,36H2,1-12H3/b21-19+,27-23+,28-22-,31-26+,33-25+,35-29-/t37-,38-,39+,40+/m1/s1
InChIKeyAYUGKMMNKMCDTP-CTLAKMQISA-N
MW745.32 g/mol
LogP12.78
Rot. Bonds12

About (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one (PubChem CID 10974685) has the molecular formula C42H76O5Si3 and a molecular weight of 745.32 g/mol. Its IUPAC name is (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one.

Molecular Properties

Compound Name(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
PubChem CID10974685
Molecular FormulaC42H76O5Si3
Molecular Weight745.32 g/mol
Exact Mass744.50
IUPAC Name(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
SMILESCC[Si](CC)(CC)O[C@H]1C/C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/C=C\C(=O)O[C@H](C)CCC/C=C/C=C/[C@H](O[Si](CC)(CC)CC)C1
InChIInChI=1S/C42H76O5Si3/c1-13-49(14-2,15-3)46-39-33-25-21-19-20-24-30-37(7)44-41(43)35-29-23-27-32-38(45-48(11,12)42(8,9)10)31-26-22-28-34-40(36-39)47-50(16-4,17-5)18-6/h19,21-23,25-29,31,33,35,37-40H,13-18,20,24,30,32,34,36H2,1-12H3/b21-19+,27-23+,28-22-,31-26+,33-25+,35-29-/t37-,38-,39+,40+/m1/s1
InChIKeyAYUGKMMNKMCDTP-CTLAKMQISA-N
XLogP12.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.32
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one with MolForge

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Related Compounds

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ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
CID 15934810
ethyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
CID 10983057
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CID 10838660
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
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(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-6-one
CID 11107972
methyl (E)-3-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxiran-2-yl]prop-2-enoate
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[(2R,6E,8E,10R,12S,14Z)-10,12-bis(triethylsilyloxy)-15-trimethylstannylpentadeca-6,8,14-trien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-2,4,8-trienoate
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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
The IUPAC name of (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one (CID 10974685) is (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one.
What is the SMILES notation for (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
The canonical SMILES for (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one is CC[Si](CC)(CC)O[C@H]1C/C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/C=C\C(=O)O[C@H](C)CCC/C=C/C=C/[C@H](O[Si](CC)(CC)CC)C1.
What is the InChIKey of (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
The InChIKey is AYUGKMMNKMCDTP-CTLAKMQISA-N. The full InChI is InChI=1S/C42H76O5Si3/c1-13-49(14-2,15-3)46-39-33-25-21-19-20-24-30-37(7)44-41(43)35-29-23-27-32-38(45-48(11,12)42(8,9)10)31-26-22-28-34-40(36-39)47-50(16-4,17-5)18-6/h19,21-23,25-29,31,33,35,37-40H,13-18,20,24,30,32,34,36H2,1-12H3/b21-19+,27-23+,28-22-,31-26+,33-25+,35-29-/t37-,38-,39+,40+/m1/s1.
What are the key properties of (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one has a molecular weight of 745.32 g/mol, XLogP of 12.78, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one is sourced from PubChem (CID 10974685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).