[(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate

C27H47IO4Si — CID 11039216

IUPAC[(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate
SMILESCC(=C/[C@@H]1O[C@H](C/C=C/I)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C)/C=C/CCOC(=O)C(C)(C)C
InChIInChI=1S/C27H47IO4Si/c1-20(14-11-12-17-30-25(29)26(3,4)5)18-23-21(2)24(19-22(31-23)15-13-16-28)32-33(9,10)27(6,7)8/h11,13-14,16,18,21-24H,12,15,17,19H2,1-10H3/b14-11+,16-13+,20-18-/t21-,22-,23+,24-/m1/s1
InChIKeyXHGZMJUZCMIUJP-VXJWHBANSA-N
MW590.66 g/mol
LogP7.99
Rot. Bonds9

About [(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate

[(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate (PubChem CID 11039216) has the molecular formula C27H47IO4Si and a molecular weight of 590.66 g/mol. Its IUPAC name is [(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate
PubChem CID11039216
Molecular FormulaC27H47IO4Si
Molecular Weight590.66 g/mol
Exact Mass590.23
IUPAC Name[(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate
SMILESCC(=C/[C@@H]1O[C@H](C/C=C/I)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C)/C=C/CCOC(=O)C(C)(C)C
InChIInChI=1S/C27H47IO4Si/c1-20(14-11-12-17-30-25(29)26(3,4)5)18-23-21(2)24(19-22(31-23)15-13-16-28)32-33(9,10)27(6,7)8/h11,13-14,16,18,21-24H,12,15,17,19H2,1-10H3/b14-11+,16-13+,20-18-/t21-,22-,23+,24-/m1/s1
InChIKeyXHGZMJUZCMIUJP-VXJWHBANSA-N
XLogP7.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate
CID 134843266
[(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
CID 134982257
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 135047713
2-[(2S,4Z,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]ethyl 2,2-dimethylpropanoate
CID 138969560
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10-dimethoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 139252520
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 139252522
(2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid
CID 162397871
[(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate
CID 19779704
1-[1-[[Tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl acetate
CID 53668730
1-[1-[[Tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl acetate
CID 54325031
(7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 90929743
[(2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-4-methylcyclohexen-1-yl]but-3-en-2-yl] acetate
CID 9975330

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate (CID 11039216) is [(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate is CC(=C/[C@@H]1O[C@H](C/C=C/I)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C)/C=C/CCOC(=O)C(C)(C)C.
What is the InChIKey of [(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate?
The InChIKey is XHGZMJUZCMIUJP-VXJWHBANSA-N. The full InChI is InChI=1S/C27H47IO4Si/c1-20(14-11-12-17-30-25(29)26(3,4)5)18-23-21(2)24(19-22(31-23)15-13-16-28)32-33(9,10)27(6,7)8/h11,13-14,16,18,21-24H,12,15,17,19H2,1-10H3/b14-11+,16-13+,20-18-/t21-,22-,23+,24-/m1/s1.
What are the key properties of [(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate?
[(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate has a molecular weight of 590.66 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11039216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).