(3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one

C37H73IO5Si3 — CID 11457090

IUPAC(3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C)C(=O)OC(C[C@@H](/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)I)O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C37H73IO5Si3/c1-17-45(18-2,19-3)41-32(24-23-27(7)34(28(8)25-29(9)38)42-44(15,16)37(12,13)14)26-33-30(10)35(31(11)36(39)40-33)43-46(20-4,21-5)22-6/h23-25,27-28,30-35H,17-22,26H2,1-16H3/b24-23-,29-25-/t27-,28-,30-,31+,32+,33?,34-,35-/m0/s1
InChIKeyJSYSFXQIDMEBNO-KGFXEMHXSA-N
MW809.15 g/mol
LogP11.91
Rot. Bonds19

About (3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one

(3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one (PubChem CID 11457090) has the molecular formula C37H73IO5Si3 and a molecular weight of 809.15 g/mol. Its IUPAC name is (3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one
PubChem CID11457090
Molecular FormulaC37H73IO5Si3
Molecular Weight809.15 g/mol
Exact Mass808.38
IUPAC Name(3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C)C(=O)OC(C[C@@H](/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)I)O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C37H73IO5Si3/c1-17-45(18-2,19-3)41-32(24-23-27(7)34(28(8)25-29(9)38)42-44(15,16)37(12,13)14)26-33-30(10)35(31(11)36(39)40-33)43-46(20-4,21-5)22-6/h23-25,27-28,30-35H,17-22,26H2,1-16H3/b24-23-,29-25-/t27-,28-,30-,31+,32+,33?,34-,35-/m0/s1
InChIKeyJSYSFXQIDMEBNO-KGFXEMHXSA-N
XLogP11.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.15
LogP ≤ 511.91
H-Bond Donors ≤ 50
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 (3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one with MolForge

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,6,12-tris[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 90982190
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal;(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3Z,5S,6S,7S,8Z)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one;iodo-[(Z,2R,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enyl]-triphenyl-λ5-phosphane
CID 157452847
[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 59891843
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 59891820
[(5S,6S,7S,8R,9S,13S,14S,15S,18S)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 91199915
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 162184369
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 11737786
[(Z,2R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,4-dimethylhept-5-enyl]-triphenylphosphanium
CID 11158546
[(1R,2S,4Z,6S,7R,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-3,5-dimethyloxan-2-yl]-1-[(1R)-1-[(2R,4S,5S)-2-[(4-methoxyphenyl)methoxy]-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyldodeca-4,9-dienoxy]-tert-butyl-dimethylsilane
CID 102010681
(3S,4S)-4-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxetan-2-one
CID 10500503
(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-8-iodo-3-methyl-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11285603
[(3Z,6S,7R,8R,9S,11Z,13S,14S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-5,7,9,11,13,15-hexamethyl-19-(5-oxooxolan-2-yl)nonadeca-3,11,16-trien-6-yl] carbamate
CID 71194898

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one?
The IUPAC name of (3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one (CID 11457090) is (3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one.
What is the SMILES notation for (3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one?
The canonical SMILES for (3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one is CC[Si](CC)(CC)O[C@@H]1[C@@H](C)C(=O)OC(C[C@@H](/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)I)O[Si](CC)(CC)CC)[C@@H]1C.
What is the InChIKey of (3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one?
The InChIKey is JSYSFXQIDMEBNO-KGFXEMHXSA-N. The full InChI is InChI=1S/C37H73IO5Si3/c1-17-45(18-2,19-3)41-32(24-23-27(7)34(28(8)25-29(9)38)42-44(15,16)37(12,13)14)26-33-30(10)35(31(11)36(39)40-33)43-46(20-4,21-5)22-6/h23-25,27-28,30-35H,17-22,26H2,1-16H3/b24-23-,29-25-/t27-,28-,30-,31+,32+,33?,34-,35-/m0/s1.
What are the key properties of (3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one?
(3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one has a molecular weight of 809.15 g/mol, XLogP of 11.91, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one is sourced from PubChem (CID 11457090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).