(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one

C60H117IO10Si4 — CID 162397875

IUPAC(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one
SMILESCC(C)[C@H](O)[C@@H](C)[C@@H]1C[C@H](C[C@H]2C[C@@H](C/C=C/[C@@H](C[C@H](CC(=O)C[C@H](C[C@@H](C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C60H117IO10Si4/c1-43(2)54(63)44(3)53-42-50(66-60(18,19)67-53)41-49-38-46(64-59(16,17)65-49)33-31-34-48(69-73(22,23)56(7,8)9)40-52(71-75(26,27)58(13,14)15)37-45(62)36-51(70-74(24,25)57(10,11)12)39-47(32-29-28-30-35-61)68-72(20,21)55(4,5)6/h28-31,34-35,43-44,46-54,63H,32-33,36-42H2,1-27H3/b29-28+,34-31+,35-30+/t44-,46+,47+,48-,49+,50-,51+,52-,53-,54-/m0/s1
InChIKeyRDJHFQOUBKHRSI-QFOMSAOLSA-N
MW1237.83 g/mol
LogP17.38
Rot. Bonds27

About (2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one

(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one (PubChem CID 162397875) has the molecular formula C60H117IO10Si4 and a molecular weight of 1237.83 g/mol. Its IUPAC name is (2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one.

Molecular Properties

Compound Name(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one
PubChem CID162397875
Molecular FormulaC60H117IO10Si4
Molecular Weight1237.83 g/mol
Exact Mass1236.68
IUPAC Name(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one
SMILESCC(C)[C@H](O)[C@@H](C)[C@@H]1C[C@H](C[C@H]2C[C@@H](C/C=C/[C@@H](C[C@H](CC(=O)C[C@H](C[C@@H](C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C60H117IO10Si4/c1-43(2)54(63)44(3)53-42-50(66-60(18,19)67-53)41-49-38-46(64-59(16,17)65-49)33-31-34-48(69-73(22,23)56(7,8)9)40-52(71-75(26,27)58(13,14)15)37-45(62)36-51(70-74(24,25)57(10,11)12)39-47(32-29-28-30-35-61)68-72(20,21)55(4,5)6/h28-31,34-35,43-44,46-54,63H,32-33,36-42H2,1-27H3/b29-28+,34-31+,35-30+/t44-,46+,47+,48-,49+,50-,51+,52-,53-,54-/m0/s1
InChIKeyRDJHFQOUBKHRSI-QFOMSAOLSA-N
XLogP17.38
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.83
LogP ≤ 517.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one?
The IUPAC name of (2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one (CID 162397875) is (2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one.
What is the SMILES notation for (2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one?
The canonical SMILES for (2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one is CC(C)[C@H](O)[C@@H](C)[C@@H]1C[C@H](C[C@H]2C[C@@H](C/C=C/[C@@H](C[C@H](CC(=O)C[C@H](C[C@@H](C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1.
What is the InChIKey of (2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one?
The InChIKey is RDJHFQOUBKHRSI-QFOMSAOLSA-N. The full InChI is InChI=1S/C60H117IO10Si4/c1-43(2)54(63)44(3)53-42-50(66-60(18,19)67-53)41-49-38-46(64-59(16,17)65-49)33-31-34-48(69-73(22,23)56(7,8)9)40-52(71-75(26,27)58(13,14)15)37-45(62)36-51(70-74(24,25)57(10,11)12)39-47(32-29-28-30-35-61)68-72(20,21)55(4,5)6/h28-31,34-35,43-44,46-54,63H,32-33,36-42H2,1-27H3/b29-28+,34-31+,35-30+/t44-,46+,47+,48-,49+,50-,51+,52-,53-,54-/m0/s1.
What are the key properties of (2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one?
(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one has a molecular weight of 1237.83 g/mol, XLogP of 17.38, 27 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,6R)-6-[[(4S,6S)-6-[(2R,3S)-3-hydroxy-4-methylpentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-17-iodoheptadeca-2,14,16-trien-8-one is sourced from PubChem (CID 162397875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).