[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate

C45H82INO9Si3 — CID 175989368

IUPAC[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate
SMILESCOc1ccc(CO[C@H](/C=C/I)[C@@H](C)CC(=O)C[C@H](C)[C@@H]2O[C@H]([C@H](C[C@H](COC(N)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C45H82INO9Si3/c1-31(37(23-24-46)51-29-33-19-21-35(50-12)22-20-33)25-34(48)26-32(2)41-40(56-59(17,18)45(9,10)11)28-38(53-41)39(55-58(15,16)44(6,7)8)27-36(30-52-42(47)49)54-57(13,14)43(3,4)5/h19-24,31-32,36-41H,25-30H2,1-18H3,(H2,47,49)/b24-23+/t31-,32-,36+,37+,38-,39-,40-,41-/m0/s1
InChIKeyBBOFKGIEINUILS-MEGXDGQQSA-N
MW992.31 g/mol
LogP11.96
Rot. Bonds22

About [(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate

[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate (PubChem CID 175989368) has the molecular formula C45H82INO9Si3 and a molecular weight of 992.31 g/mol. Its IUPAC name is [(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate.

Molecular Properties

Compound Name[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate
PubChem CID175989368
Molecular FormulaC45H82INO9Si3
Molecular Weight992.31 g/mol
Exact Mass991.43
IUPAC Name[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate
SMILESCOc1ccc(CO[C@H](/C=C/I)[C@@H](C)CC(=O)C[C@H](C)[C@@H]2O[C@H]([C@H](C[C@H](COC(N)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C45H82INO9Si3/c1-31(37(23-24-46)51-29-33-19-21-35(50-12)22-20-33)25-34(48)26-32(2)41-40(56-59(17,18)45(9,10)11)28-38(53-41)39(55-58(15,16)44(6,7)8)27-36(30-52-42(47)49)54-57(13,14)43(3,4)5/h19-24,31-32,36-41H,25-30H2,1-18H3,(H2,47,49)/b24-23+/t31-,32-,36+,37+,38-,39-,40-,41-/m0/s1
InChIKeyBBOFKGIEINUILS-MEGXDGQQSA-N
XLogP11.96
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.31
LogP ≤ 511.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate with MolForge

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Related Compounds

(E)-10-[3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]-1-[4,7-dimethyl-2,3-di(propan-2-yl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-5-[(4-methoxyphenyl)methoxy]-6-methylundec-3-ene-2,8-dione
CID 167603572
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
methyl (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-[(2R)-oxiran-2-yl]propanoate
CID 99772362
methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate
CID 46702465
tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
CID 16732701
tert-butyl-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 11393604
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]pentyl]oxolan-2-yl]butan-1-ol
CID 11619962
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
[(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 91532861
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate
CID 11239644

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate?
The IUPAC name of [(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate (CID 175989368) is [(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate.
What is the SMILES notation for [(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate?
The canonical SMILES for [(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate is COc1ccc(CO[C@H](/C=C/I)[C@@H](C)CC(=O)C[C@H](C)[C@@H]2O[C@H]([C@H](C[C@H](COC(N)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate?
The InChIKey is BBOFKGIEINUILS-MEGXDGQQSA-N. The full InChI is InChI=1S/C45H82INO9Si3/c1-31(37(23-24-46)51-29-33-19-21-35(50-12)22-20-33)25-34(48)26-32(2)41-40(56-59(17,18)45(9,10)11)28-38(53-41)39(55-58(15,16)44(6,7)8)27-36(30-52-42(47)49)54-57(13,14)43(3,4)5/h19-24,31-32,36-41H,25-30H2,1-18H3,(H2,47,49)/b24-23+/t31-,32-,36+,37+,38-,39-,40-,41-/m0/s1.
What are the key properties of [(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate?
[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate has a molecular weight of 992.31 g/mol, XLogP of 11.96, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate is sourced from PubChem (CID 175989368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).