[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate

C27H42INO5SSi — CID 102009069

IUPAC[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate
SMILESC=CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)Cc1nc([C@@H](C)C/C=C/C(=O)O[C@@H](C)C/C(C)=C/I)cs1
InChIInChI=1S/C27H42INO5SSi/c1-10-25(30)34-22(17-32-36(8,9)27(5,6)7)15-24-29-23(18-35-24)20(3)12-11-13-26(31)33-21(4)14-19(2)16-28/h10-11,13,16,18,20-22H,1,12,14-15,17H2,2-9H3/b13-11+,19-16+/t20-,21-,22+/m0/s1
InChIKeyMAKDUSAGXMSPFU-IYAQXVPXSA-N
MW647.69 g/mol
LogP7.52
Rot. Bonds14

About [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate

[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate (PubChem CID 102009069) has the molecular formula C27H42INO5SSi and a molecular weight of 647.69 g/mol. Its IUPAC name is [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate.

Molecular Properties

Compound Name[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate
PubChem CID102009069
Molecular FormulaC27H42INO5SSi
Molecular Weight647.69 g/mol
Exact Mass647.16
IUPAC Name[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate
SMILESC=CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)Cc1nc([C@@H](C)C/C=C/C(=O)O[C@@H](C)C/C(C)=C/I)cs1
InChIInChI=1S/C27H42INO5SSi/c1-10-25(30)34-22(17-32-36(8,9)27(5,6)7)15-24-29-23(18-35-24)20(3)12-11-13-26(31)33-21(4)14-19(2)16-28/h10-11,13,16,18,20-22H,1,12,14-15,17H2,2-9H3/b13-11+,19-16+/t20-,21-,22+/m0/s1
InChIKeyMAKDUSAGXMSPFU-IYAQXVPXSA-N
XLogP7.52
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11343594
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-prop-2-enoxyhex-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate
CID 135071680
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]hex-2-enoate
CID 90988702
[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate
CID 11288623
[(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 102255141
[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate
CID 102175238
(2S)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-ol
CID 11148647
[(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate
CID 16726241
(2R,4E,6E,8R)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylnona-4,6-dien-1-ol
CID 11738487
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate?
The IUPAC name of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate (CID 102009069) is [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate.
What is the SMILES notation for [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate?
The canonical SMILES for [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate is C=CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)Cc1nc([C@@H](C)C/C=C/C(=O)O[C@@H](C)C/C(C)=C/I)cs1.
What is the InChIKey of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate?
The InChIKey is MAKDUSAGXMSPFU-IYAQXVPXSA-N. The full InChI is InChI=1S/C27H42INO5SSi/c1-10-25(30)34-22(17-32-36(8,9)27(5,6)7)15-24-29-23(18-35-24)20(3)12-11-13-26(31)33-21(4)14-19(2)16-28/h10-11,13,16,18,20-22H,1,12,14-15,17H2,2-9H3/b13-11+,19-16+/t20-,21-,22+/m0/s1.
What are the key properties of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate?
[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate has a molecular weight of 647.69 g/mol, XLogP of 7.52, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate is sourced from PubChem (CID 102009069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).