ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate

C44H84O7Si2 — CID 10898052

IUPACethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)C(C)C)[C@@H](CC)[C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C44H84O7Si2/c1-19-38(41(51-53(23-5,24-6)32(9)10)35(13)29-36(14)43(45)47-20-2)40(50-52(21-3,22-4)31(7)8)34(12)28-33(11)26-25-27-39(46-18)42-37(15)30-48-44(16,17)49-42/h25-27,29,31-32,34-35,37-42H,19-24,28,30H2,1-18H3/b27-25+,33-26+,36-29+/t34-,35-,37+,38+,39+,40+,41-,42-/m1/s1
InChIKeyMSNAVWOTNMSBLJ-QBXDOMMMSA-N
MW781.32 g/mol
LogP12.05
Rot. Bonds24

About ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate

ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate (PubChem CID 10898052) has the molecular formula C44H84O7Si2 and a molecular weight of 781.32 g/mol. Its IUPAC name is ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate.

Molecular Properties

Compound Nameethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate
PubChem CID10898052
Molecular FormulaC44H84O7Si2
Molecular Weight781.32 g/mol
Exact Mass780.58
IUPAC Nameethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)C(C)C)[C@@H](CC)[C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C44H84O7Si2/c1-19-38(41(51-53(23-5,24-6)32(9)10)35(13)29-36(14)43(45)47-20-2)40(50-52(21-3,22-4)31(7)8)34(12)28-33(11)26-25-27-39(46-18)42-37(15)30-48-44(16,17)49-42/h25-27,29,31-32,34-35,37-42H,19-24,28,30H2,1-18H3/b27-25+,33-26+,36-29+/t34-,35-,37+,38+,39+,40+,41-,42-/m1/s1
InChIKeyMSNAVWOTNMSBLJ-QBXDOMMMSA-N
XLogP12.05
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.32
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate with MolForge

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Related Compounds

methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
CID 11455151
ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate
CID 25145880
(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-hydroxy-10-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606633
3,4,5-Tris((triethylsilyl)oxy)-6-(((triethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-yl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
CID 73441708
methyl (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
CID 134836195
2-trimethylsilylethoxymethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
CID 134887054
[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate
CID 134961717
[(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
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 134982369
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate?
The IUPAC name of ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate (CID 10898052) is ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate.
What is the SMILES notation for ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate?
The canonical SMILES for ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate is CCOC(=O)/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)C(C)C)[C@@H](CC)[C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]1OC(C)(C)OC[C@@H]1C.
What is the InChIKey of ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate?
The InChIKey is MSNAVWOTNMSBLJ-QBXDOMMMSA-N. The full InChI is InChI=1S/C44H84O7Si2/c1-19-38(41(51-53(23-5,24-6)32(9)10)35(13)29-36(14)43(45)47-20-2)40(50-52(21-3,22-4)31(7)8)34(12)28-33(11)26-25-27-39(46-18)42-37(15)30-48-44(16,17)49-42/h25-27,29,31-32,34-35,37-42H,19-24,28,30H2,1-18H3/b27-25+,33-26+,36-29+/t34-,35-,37+,38+,39+,40+,41-,42-/m1/s1.
What are the key properties of ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate?
ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate has a molecular weight of 781.32 g/mol, XLogP of 12.05, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate is sourced from PubChem (CID 10898052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).