[(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate

C46H81IO6Si2 — CID 134948856

IUPAC[(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate
SMILESC=CCCC[C@H](CC(=O)[C@H](C)[C@H](CC[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](CC(C)C)OC(=O)/C(C)=C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H81IO6Si2/c1-19-20-21-24-39(52-54(15,16)45(9,10)11)32-41(49)38(8)42(53-55(17,18)46(12,13)14)28-26-35(5)40(48)27-25-34(4)31-37(7)43(30-33(2)3)51-44(50)36(6)23-22-29-47/h19,22-23,25,27,29,31,33,35,37-39,42-43H,1,20-21,24,26,28,30,32H2,2-18H3/b27-25+,29-22+,34-31+,36-23+/t35-,37-,38+,39-,42+,43-/m1/s1
InChIKeyMOZFVSRELIABBA-URRAUEEKSA-N
MW913.22 g/mol
LogP13.70
Rot. Bonds25

About [(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate

[(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate (PubChem CID 134948856) has the molecular formula C46H81IO6Si2 and a molecular weight of 913.22 g/mol. Its IUPAC name is [(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate.

Molecular Properties

Compound Name[(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate
PubChem CID134948856
Molecular FormulaC46H81IO6Si2
Molecular Weight913.22 g/mol
Exact Mass912.46
IUPAC Name[(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate
SMILESC=CCCC[C@H](CC(=O)[C@H](C)[C@H](CC[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](CC(C)C)OC(=O)/C(C)=C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H81IO6Si2/c1-19-20-21-24-39(52-54(15,16)45(9,10)11)32-41(49)38(8)42(53-55(17,18)46(12,13)14)28-26-35(5)40(48)27-25-34(4)31-37(7)43(30-33(2)3)51-44(50)36(6)23-22-29-47/h19,22-23,25,27,29,31,33,35,37-39,42-43H,1,20-21,24,26,28,30,32H2,2-18H3/b27-25+,29-22+,34-31+,36-23+/t35-,37-,38+,39-,42+,43-/m1/s1
InChIKeyMOZFVSRELIABBA-URRAUEEKSA-N
XLogP13.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.22
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate with MolForge

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Related Compounds

(1R,3E,7S,9S,10E,12E,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 11136357
[(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
CID 11159215
[(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
CID 11216859
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3E,9E,12S,15E,17R,19S,22R,23S,24R,26S)-3,12,16,17,24,26-hexamethyl-14-methylidene-17,19,22,23-tetrakis(triethylsilyloxy)-1-oxacyclohexacosa-3,9,15-triene-2,8,21-trione
CID 24898432
[(2E,4E,6R,7S,8S,10R,14S,16Z)-1,6,10-tris[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-14-methoxy-4,7-dimethylheptadeca-2,4,16-trien-8-yl] (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoate
CID 44254189
[(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate
CID 46872789
[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate
CID 71723183
(1R,3E,7S,9S,10E,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10-dien-12-yne-5,17-dione
CID 71723184
(1R,3E,7S,9S,10E,12Z,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 71723185
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate?
The IUPAC name of [(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate (CID 134948856) is [(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate.
What is the SMILES notation for [(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate?
The canonical SMILES for [(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate is C=CCCC[C@H](CC(=O)[C@H](C)[C@H](CC[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](CC(C)C)OC(=O)/C(C)=C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate?
The InChIKey is MOZFVSRELIABBA-URRAUEEKSA-N. The full InChI is InChI=1S/C46H81IO6Si2/c1-19-20-21-24-39(52-54(15,16)45(9,10)11)32-41(49)38(8)42(53-55(17,18)46(12,13)14)28-26-35(5)40(48)27-25-34(4)31-37(7)43(30-33(2)3)51-44(50)36(6)23-22-29-47/h19,22-23,25,27,29,31,33,35,37-39,42-43H,1,20-21,24,26,28,30,32H2,2-18H3/b27-25+,29-22+,34-31+,36-23+/t35-,37-,38+,39-,42+,43-/m1/s1.
What are the key properties of [(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate?
[(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate has a molecular weight of 913.22 g/mol, XLogP of 13.70, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 134948856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).