ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate

C29H56O5Si2 — CID 135024280

IUPACethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate
SMILESCCOC(=O)/C=C(C)\C=C\C(O[Si](C)(C)C(C)(C)C)C1(C)CC[C@H](C(C)(C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H56O5Si2/c1-16-31-25(30)21-22(2)17-18-24(33-35(12,13)26(3,4)5)29(11)20-19-23(32-29)28(9,10)34-36(14,15)27(6,7)8/h17-18,21,23-24H,16,19-20H2,1-15H3/b18-17+,22-21-/t23-,24?,29?/m1/s1
InChIKeyBOVRPAJJIARNKW-PAAXBJBFSA-N
MW540.93 g/mol
LogP8.18
Rot. Bonds10

About ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate

ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate (PubChem CID 135024280) has the molecular formula C29H56O5Si2 and a molecular weight of 540.93 g/mol. Its IUPAC name is ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate
PubChem CID135024280
Molecular FormulaC29H56O5Si2
Molecular Weight540.93 g/mol
Exact Mass540.37
IUPAC Nameethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate
SMILESCCOC(=O)/C=C(C)\C=C\C(O[Si](C)(C)C(C)(C)C)C1(C)CC[C@H](C(C)(C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H56O5Si2/c1-16-31-25(30)21-22(2)17-18-24(33-35(12,13)26(3,4)5)29(11)20-19-23(32-29)28(9,10)34-36(14,15)27(6,7)8/h17-18,21,23-24H,16,19-20H2,1-15H3/b18-17+,22-21-/t23-,24?,29?/m1/s1
InChIKeyBOVRPAJJIARNKW-PAAXBJBFSA-N
XLogP8.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(E,1R,2S,4R)-2,4,6-trimethyl-1-trimethylsilyloxyoct-6-enyl]-2H-furan-5-one
CID 11954682
[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate
CID 134952856
(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoic acid
CID 135024281
[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (E,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate
CID 138977975
ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate
CID 138981467
(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
[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] (2E)-hepta-2,6-dienoate
CID 58488365
(1R,3Z,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026906
(1R,3Z,7S,9E,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026911
(1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026944
(1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026957

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate (CID 135024280) is ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate is CCOC(=O)/C=C(C)\C=C\C(O[Si](C)(C)C(C)(C)C)C1(C)CC[C@H](C(C)(C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate?
The InChIKey is BOVRPAJJIARNKW-PAAXBJBFSA-N. The full InChI is InChI=1S/C29H56O5Si2/c1-16-31-25(30)21-22(2)17-18-24(33-35(12,13)26(3,4)5)29(11)20-19-23(32-29)28(9,10)34-36(14,15)27(6,7)8/h17-18,21,23-24H,16,19-20H2,1-15H3/b18-17+,22-21-/t23-,24?,29?/m1/s1.
What are the key properties of ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate?
ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate has a molecular weight of 540.93 g/mol, XLogP of 8.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate is sourced from PubChem (CID 135024280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).