ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate

C38H70O9Si — CID 11158287

IUPACethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)C[C@H](OCOC)[C@H](/C=C/CC[C@@H](C)C1(CC[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)OCCO1)OC(C)=O
InChIInChI=1S/C38H70O9Si/c1-14-42-37(40)32(10)23-31(9)24-36(43-26-41-13)35(47-34(12)39)18-16-15-17-33(11)38(44-21-22-45-38)20-19-30(8)25-46-48(27(2)3,28(4)5)29(6)7/h16,18,23,27-31,33,35-36H,14-15,17,19-22,24-26H2,1-13H3/b18-16+,32-23+/t30-,31-,33+,35-,36-/m0/s1
InChIKeyDZUSABAWVJNXCV-RDDMHPIGSA-N
MW699.06 g/mol
LogP8.77
Rot. Bonds24

About ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate

ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate (PubChem CID 11158287) has the molecular formula C38H70O9Si and a molecular weight of 699.06 g/mol. Its IUPAC name is ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
PubChem CID11158287
Molecular FormulaC38H70O9Si
Molecular Weight699.06 g/mol
Exact Mass698.48
IUPAC Nameethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)C[C@H](OCOC)[C@H](/C=C/CC[C@@H](C)C1(CC[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)OCCO1)OC(C)=O
InChIInChI=1S/C38H70O9Si/c1-14-42-37(40)32(10)23-31(9)24-36(43-26-41-13)35(47-34(12)39)18-16-15-17-33(11)38(44-21-22-45-38)20-19-30(8)25-46-48(27(2)3,28(4)5)29(6)7/h16,18,23,27-31,33,35-36H,14-15,17,19-22,24-26H2,1-13H3/b18-16+,32-23+/t30-,31-,33+,35-,36-/m0/s1
InChIKeyDZUSABAWVJNXCV-RDDMHPIGSA-N
XLogP8.77
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.06
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate with MolForge

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Related Compounds

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
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate
CID 102202167
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
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
ethyl (2E,4R,6S,7S,8Z,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 134982282
ethyl (E)-4-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]-2-methylbut-2-enoate
CID 15835240
[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] (2E)-hepta-2,6-dienoate
CID 58488365
(1R,3S,7S,8R,10S,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 59026918
(1R,3S,8R,10R,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 59280789
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 68709639
(1R,3S,8R,10S,12S,15Z,18R)-7-(methoxymethoxy)-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 89079657

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate?
The IUPAC name of ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate (CID 11158287) is ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate.
What is the SMILES notation for ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate?
The canonical SMILES for ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate is CCOC(=O)/C(C)=C/[C@H](C)C[C@H](OCOC)[C@H](/C=C/CC[C@@H](C)C1(CC[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)OCCO1)OC(C)=O.
What is the InChIKey of ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate?
The InChIKey is DZUSABAWVJNXCV-RDDMHPIGSA-N. The full InChI is InChI=1S/C38H70O9Si/c1-14-42-37(40)32(10)23-31(9)24-36(43-26-41-13)35(47-34(12)39)18-16-15-17-33(11)38(44-21-22-45-38)20-19-30(8)25-46-48(27(2)3,28(4)5)29(6)7/h16,18,23,27-31,33,35-36H,14-15,17,19-22,24-26H2,1-13H3/b18-16+,32-23+/t30-,31-,33+,35-,36-/m0/s1.
What are the key properties of ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate?
ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate has a molecular weight of 699.06 g/mol, XLogP of 8.77, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate is sourced from PubChem (CID 11158287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).