[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate

C40H49IO5Si2 — CID 101050608

IUPAC[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1I
InChIInChI=1S/C40H49IO5Si2/c1-29-36(45-47(39(3,4)5,31-21-13-9-14-22-31)32-23-15-10-16-24-32)37(35(41)38(43-29)44-30(2)42)46-48(40(6,7)8,33-25-17-11-18-26-33)34-27-19-12-20-28-34/h9-29,35-38H,1-8H3/t29-,35+,36+,37+,38-/m0/s1
InChIKeyJIRLJHNIOPYORX-OYZANDQKSA-N
MW792.90 g/mol
LogP6.99
Rot. Bonds9

About [(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate

[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate (PubChem CID 101050608) has the molecular formula C40H49IO5Si2 and a molecular weight of 792.90 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate
PubChem CID101050608
Molecular FormulaC40H49IO5Si2
Molecular Weight792.90 g/mol
Exact Mass792.22
IUPAC Name[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1I
InChIInChI=1S/C40H49IO5Si2/c1-29-36(45-47(39(3,4)5,31-21-13-9-14-22-31)32-23-15-10-16-24-32)37(35(41)38(43-29)44-30(2)42)46-48(40(6,7)8,33-25-17-11-18-26-33)34-27-19-12-20-28-34/h9-29,35-38H,1-8H3/t29-,35+,36+,37+,38-/m0/s1
InChIKeyJIRLJHNIOPYORX-OYZANDQKSA-N
XLogP6.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.90
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol
CID 171125346
[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 171124282
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 101363384
[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate
CID 24788005
(2R,3R,4R)-4-[(2S,3R,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl]oxy-3-[tert-butyl(diphenyl)silyl]oxyhex-5-yn-2-ol
CID 11297744
CID 88569468
CID 88569468
(2S,3R,4S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-methyloxan-4-ol
CID 177394561
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 50937055

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate (CID 101050608) is [(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate is CC(=O)O[C@@H]1O[C@@H](C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1I.
What is the InChIKey of [(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate?
The InChIKey is JIRLJHNIOPYORX-OYZANDQKSA-N. The full InChI is InChI=1S/C40H49IO5Si2/c1-29-36(45-47(39(3,4)5,31-21-13-9-14-22-31)32-23-15-10-16-24-32)37(35(41)38(43-29)44-30(2)42)46-48(40(6,7)8,33-25-17-11-18-26-33)34-27-19-12-20-28-34/h9-29,35-38H,1-8H3/t29-,35+,36+,37+,38-/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate?
[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate has a molecular weight of 792.90 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate is sourced from PubChem (CID 101050608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).