(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one

C26H47IO5Si2 — CID 11354078

IUPAC(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)[C@H](O)C[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H47IO5Si2/c1-10-34(11-2,12-3)32-26(7,18-16-21-14-13-15-24(29)30-21)23(28)20-22(17-19-27)31-33(8,9)25(4,5)6/h13,15-19,21-23,28H,10-12,14,20H2,1-9H3/b18-16+,19-17-/t21-,22+,23-,26-/m1/s1
InChIKeyCLNPFJYXHBMHBT-OAOKAQSFSA-N
MW622.73 g/mol
LogP7.28
Rot. Bonds13

About (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one (PubChem CID 11354078) has the molecular formula C26H47IO5Si2 and a molecular weight of 622.73 g/mol. Its IUPAC name is (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
PubChem CID11354078
Molecular FormulaC26H47IO5Si2
Molecular Weight622.73 g/mol
Exact Mass622.20
IUPAC Name(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)[C@H](O)C[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H47IO5Si2/c1-10-34(11-2,12-3)32-26(7,18-16-21-14-13-15-24(29)30-21)23(28)20-22(17-19-27)31-33(8,9)25(4,5)6/h13,15-19,21-23,28H,10-12,14,20H2,1-9H3/b18-16+,19-17-/t21-,22+,23-,26-/m1/s1
InChIKeyCLNPFJYXHBMHBT-OAOKAQSFSA-N
XLogP7.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
ethyl (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate
CID 24756275
(2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one
CID 25135414
[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate
CID 134830610
2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832155
2-[(1E,3R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832156
2-[(1E,3R,7E)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832157
ethyl (2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynona-2,8-dienoate
CID 135015588
methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate
CID 135015607
[(1E,3E,5R,6R,8E,10E,14S,15S)-14-hydroxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
CID 139252215
5(S),7(S)-Bis-(tert-butyl-dimethyl-silanyloxy)-8-hydroxy-4(R)-methyl-oct-2-enoic acid ethyl ester
CID 86594392
ethyl (E,4R,5R,6R)-6-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-enoate
CID 140220371

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one (CID 11354078) is (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one is CC[Si](CC)(CC)O[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)[C@H](O)C[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is CLNPFJYXHBMHBT-OAOKAQSFSA-N. The full InChI is InChI=1S/C26H47IO5Si2/c1-10-34(11-2,12-3)32-26(7,18-16-21-14-13-15-24(29)30-21)23(28)20-22(17-19-27)31-33(8,9)25(4,5)6/h13,15-19,21-23,28H,10-12,14,20H2,1-9H3/b18-16+,19-17-/t21-,22+,23-,26-/m1/s1.
What are the key properties of (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 622.73 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11354078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).