methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate

C18H33IO4Si — CID 102132532

IUPACmethyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](/C(C)=C/I)O1
InChIInChI=1S/C18H33IO4Si/c1-12(11-19)17-13(2)15(23-24(7,8)18(3,4)5)9-14(22-17)10-16(20)21-6/h11,13-15,17H,9-10H2,1-8H3/b12-11+/t13-,14+,15-,17+/m0/s1
InChIKeyFASRTZZMUIOYJQ-NZUJIBSLSA-N
MW468.45 g/mol
LogP5.07
Rot. Bonds5

About methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate

methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate (PubChem CID 102132532) has the molecular formula C18H33IO4Si and a molecular weight of 468.45 g/mol. Its IUPAC name is methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate
PubChem CID102132532
Molecular FormulaC18H33IO4Si
Molecular Weight468.45 g/mol
Exact Mass468.12
IUPAC Namemethyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](/C(C)=C/I)O1
InChIInChI=1S/C18H33IO4Si/c1-12(11-19)17-13(2)15(23-24(7,8)18(3,4)5)9-14(22-17)10-16(20)21-6/h11,13-15,17H,9-10H2,1-8H3/b12-11+/t13-,14+,15-,17+/m0/s1
InChIKeyFASRTZZMUIOYJQ-NZUJIBSLSA-N
XLogP5.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate
CID 10319408
(4R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-(3-methylbut-3-enyl)oxan-2-one
CID 25186476
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal
CID 134941847
[(1E,3R,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 135025100
(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
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 59891874
[(1E,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(4R,6S)-6-[[(6R)-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 89867422
[(1E,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(6S)-6-[[(6R)-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 89867439
[(1E,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(4R,6S)-6-[[(6R)-6-[(2S)-2-methylbutyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 140619951
[(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate
CID 157022766

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate (CID 102132532) is methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate is COC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](/C(C)=C/I)O1.
What is the InChIKey of methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate?
The InChIKey is FASRTZZMUIOYJQ-NZUJIBSLSA-N. The full InChI is InChI=1S/C18H33IO4Si/c1-12(11-19)17-13(2)15(23-24(7,8)18(3,4)5)9-14(22-17)10-16(20)21-6/h11,13-15,17H,9-10H2,1-8H3/b12-11+/t13-,14+,15-,17+/m0/s1.
What are the key properties of methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate?
methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate has a molecular weight of 468.45 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate is sourced from PubChem (CID 102132532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).