[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate

C28H59IO5Si3 — CID 11966878

IUPAC[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
SMILESC[C@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H59IO5Si3/c1-22(18-20-31-35(11,12)26(2,3)4)32-25(30)21-24(34-37(15,16)28(8,9)10)23(17-19-29)33-36(13,14)27(5,6)7/h17,19,22-24H,18,20-21H2,1-16H3/b19-17+/t22-,23+,24+/m1/s1
InChIKeyOFSATJYIOKFBEP-RJYNDRHOSA-N
MW686.94 g/mol
LogP9.45
Rot. Bonds13

About [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate

[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate (PubChem CID 11966878) has the molecular formula C28H59IO5Si3 and a molecular weight of 686.94 g/mol. Its IUPAC name is [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate.

Molecular Properties

Compound Name[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
PubChem CID11966878
Molecular FormulaC28H59IO5Si3
Molecular Weight686.94 g/mol
Exact Mass686.27
IUPAC Name[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
SMILESC[C@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H59IO5Si3/c1-22(18-20-31-35(11,12)26(2,3)4)32-25(30)21-24(34-37(15,16)28(8,9)10)23(17-19-29)33-36(13,14)27(5,6)7/h17,19,22-24H,18,20-21H2,1-16H3/b19-17+/t22-,23+,24+/m1/s1
InChIKeyOFSATJYIOKFBEP-RJYNDRHOSA-N
XLogP9.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.94
LogP ≤ 59.45
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'}

Analyze [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate with MolForge

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Related Compounds

(E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid
CID 10864017
[(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 11124647
ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate
CID 11315885
[(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
CID 24766119
[(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
CID 24766120
[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-6-en-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 44190403
[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
CID 53381042
[(2R)-5-hydroxypentan-2-yl] (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoate
CID 66552943
[(2R)-5-oxopentan-2-yl] (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoate
CID 66552944
2-trimethylsilylethyl (2S,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate
CID 71583229
[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 101166345
3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 101166346

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
The IUPAC name of [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate (CID 11966878) is [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate.
What is the SMILES notation for [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
The canonical SMILES for [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate is C[C@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
The InChIKey is OFSATJYIOKFBEP-RJYNDRHOSA-N. The full InChI is InChI=1S/C28H59IO5Si3/c1-22(18-20-31-35(11,12)26(2,3)4)32-25(30)21-24(34-37(15,16)28(8,9)10)23(17-19-29)33-36(13,14)27(5,6)7/h17,19,22-24H,18,20-21H2,1-16H3/b19-17+/t22-,23+,24+/m1/s1.
What are the key properties of [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate has a molecular weight of 686.94 g/mol, XLogP of 9.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate is sourced from PubChem (CID 11966878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).