ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate

C39H62O7Si — CID 135013663

IUPACethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/[C@H](C)[C@@H]1C/C(C)=C/C=C/CC[C@@H](O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C=C/C(=O)CCC/C=C/C(=O)O1
InChIInChI=1S/C39H62O7Si/c1-11-44-38(42)25-22-32(9)26-33(10)37-27-31(8)18-14-12-16-20-35(41)36(46-47(28(2)3,29(4)5)30(6)7)24-23-34(40)19-15-13-17-21-39(43)45-37/h12,14,17-18,21-26,28-30,33,35-37,41H,11,13,15-16,19-20,27H2,1-10H3/b14-12+,21-17+,24-23+,25-22+,31-18+,32-26+/t33-,35+,36+,37-/m0/s1
InChIKeyBVUZASVKMBHXDP-WYBWDKMOSA-N
MW671.00 g/mol
LogP9.06
Rot. Bonds10

About ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate

ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate (PubChem CID 135013663) has the molecular formula C39H62O7Si and a molecular weight of 671.00 g/mol. Its IUPAC name is ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate
PubChem CID135013663
Molecular FormulaC39H62O7Si
Molecular Weight671.00 g/mol
Exact Mass670.43
IUPAC Nameethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/[C@H](C)[C@@H]1C/C(C)=C/C=C/CC[C@@H](O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C=C/C(=O)CCC/C=C/C(=O)O1
InChIInChI=1S/C39H62O7Si/c1-11-44-38(42)25-22-32(9)26-33(10)37-27-31(8)18-14-12-16-20-35(41)36(46-47(28(2)3,29(4)5)30(6)7)24-23-34(40)19-15-13-17-21-39(43)45-37/h12,14,17-18,21-26,28-30,33,35-37,41H,11,13,15-16,19-20,27H2,1-10H3/b14-12+,21-17+,24-23+,25-22+,31-18+,32-26+/t33-,35+,36+,37-/m0/s1
InChIKeyBVUZASVKMBHXDP-WYBWDKMOSA-N
XLogP9.06
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.00
LogP ≤ 59.06
H-Bond Donors ≤ 51
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,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate with MolForge

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Related Compounds

methyl (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methylnona-2,4-dienoate
CID 25022838
Ethyl (2e,5s,7r)-8-{[t-butyl(dimethyl)silyl]-oxy}-7-hydroxy-5-methyloct-2-enoate
CID 129758260
ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate
CID 134982114
methyl (2E,4E,6R,7S,8S,10E,12E,14S,15S,16S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-2,4,6,8,10,14,16-heptamethyl-15-trimethylsilyloxyheptadeca-2,4,10,12-tetraenoate
CID 138969500
(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
CID 138980837
ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-9-oxodeca-2,4-dienoate
CID 139252199
[(1E,3E,5R,6R,8E,10E,14S,15S)-14-hydroxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
CID 139252215
ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-4,6-dimethyldeca-2,4-dienoate
CID 139252224
ethyl (Z,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate
CID 11645896
ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate
CID 11645897
methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate
CID 11667088
ethyl (2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8-dimethylundeca-2,4,6-trienoate
CID 57788253

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate (CID 135013663) is ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate is CCOC(=O)/C=C/C(C)=C/[C@H](C)[C@@H]1C/C(C)=C/C=C/CC[C@@H](O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C=C/C(=O)CCC/C=C/C(=O)O1.
What is the InChIKey of ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?
The InChIKey is BVUZASVKMBHXDP-WYBWDKMOSA-N. The full InChI is InChI=1S/C39H62O7Si/c1-11-44-38(42)25-22-32(9)26-33(10)37-27-31(8)18-14-12-16-20-35(41)36(46-47(28(2)3,29(4)5)30(6)7)24-23-34(40)19-15-13-17-21-39(43)45-37/h12,14,17-18,21-26,28-30,33,35-37,41H,11,13,15-16,19-20,27H2,1-10H3/b14-12+,21-17+,24-23+,25-22+,31-18+,32-26+/t33-,35+,36+,37-/m0/s1.
What are the key properties of ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?
ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate has a molecular weight of 671.00 g/mol, XLogP of 9.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate is sourced from PubChem (CID 135013663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).