[(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate

C35H57NO7Si — CID 91323355

IUPAC[(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate
SMILESC=CCC=CCC(=O)OC(C(C)=C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1
InChIInChI=1S/C35H57NO7Si/c1-12-14-15-16-20-32(40)42-33(26(5)28(37)19-17-18-27-22-30(38)36-31(39)23-27)24(3)21-25(4)34(29(13-2)41-9)43-44(10,11)35(6,7)8/h12-13,15-16,21,25-27,29,33-34H,1-2,14,17-20,22-23H2,3-11H3,(H,36,38,39)/t25-,26-,29+,33?,34+/m1/s1
InChIKeyIFPIOSGRTHZLGO-NFASJGIYSA-N
MW631.93 g/mol
LogP7.02
Rot. Bonds19

About [(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate

[(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate (PubChem CID 91323355) has the molecular formula C35H57NO7Si and a molecular weight of 631.93 g/mol. Its IUPAC name is [(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate.

Molecular Properties

Compound Name[(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate
PubChem CID91323355
Molecular FormulaC35H57NO7Si
Molecular Weight631.93 g/mol
Exact Mass631.39
IUPAC Name[(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate
SMILESC=CCC=CCC(=O)OC(C(C)=C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1
InChIInChI=1S/C35H57NO7Si/c1-12-14-15-16-20-32(40)42-33(26(5)28(37)19-17-18-27-22-30(38)36-31(39)23-27)24(3)21-25(4)34(29(13-2)41-9)43-44(10,11)35(6,7)8/h12-13,15-16,21,25-27,29,33-34H,1-2,14,17-20,22-23H2,3-11H3,(H,36,38,39)/t25-,26-,29+,33?,34+/m1/s1
InChIKeyIFPIOSGRTHZLGO-NFASJGIYSA-N
XLogP7.02
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.93
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate with MolForge

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Related Compounds

[(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 90871463
(4R)-4-benzyl-3-[(2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,3,4,6-tetramethyldeca-4,9-dienoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one;(3S,4R,5Z,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-9-methoxy-3,4,5,7-tetramethylundeca-5,10-dien-2-one;(2Z,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal;(2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,3,4,6-tetramethyldeca-4,9-dienoic acid;4-[(5S,6R,7Z,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,6,7,9-tetramethyl-4-oxotrideca-7,12-dienyl]piperidine-2,6-dione;2-(2,6-dioxopiperidin-4-yl)acetaldehyde
CID 157221377
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
CID 101333763
(3R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol
CID 123156116
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal
CID 123436052
(2E,6E,8R,9S,10R,11S,12E,14R)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid
CID 51693394
tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane
CID 89395602
[(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate
CID 142948672
(3S,4E,6R,7S,8S,9S,10E)-1-dimethoxyphosphoryl-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxypentadeca-4,10,14-trien-2-one;2-(2,6-dioxopiperidin-4-yl)acetaldehyde;[(5S,6E,8R,9R,10S,11S,12E)-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-10-(methoxymethoxy)-5,7,9-trimethyl-4-oxoheptadeca-6,12,16-trien-8-yl] prop-2-enoate;4-[(5S,6E,8R,9R,10S,11S,12E)-8-hydroxy-11-methoxy-10-(methoxymethoxy)-5,7,9-trimethyl-4-oxoheptadeca-6,12,16-trienyl]piperidine-2,6-dione;4-[(2E,5S,6E,8R,9S,10S,11S,12E)-11-methoxy-10-(methoxymethoxy)-5,7,9-trimethyl-4-oxo-8-triethylsilyloxyheptadeca-2,6,12,16-tetraenyl]piperidine-2,6-dione;(2S,3E,5R,6R,7S,8S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyltetradeca-3,9,13-triene-1,5-diol;(2S,3E,5R,6S,7S,8S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxytetradeca-3,9,13-trien-1-ol;prop-2-enoyl chloride
CID 158902458
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
CID 134970294
(2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal
CID 57386727

Frequently Asked Questions

What is the IUPAC name of [(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate?
The IUPAC name of [(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate (CID 91323355) is [(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate.
What is the SMILES notation for [(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate?
The canonical SMILES for [(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate is C=CCC=CCC(=O)OC(C(C)=C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1.
What is the InChIKey of [(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate?
The InChIKey is IFPIOSGRTHZLGO-NFASJGIYSA-N. The full InChI is InChI=1S/C35H57NO7Si/c1-12-14-15-16-20-32(40)42-33(26(5)28(37)19-17-18-27-22-30(38)36-31(39)23-27)24(3)21-25(4)34(29(13-2)41-9)43-44(10,11)35(6,7)8/h12-13,15-16,21,25-27,29,33-34H,1-2,14,17-20,22-23H2,3-11H3,(H,36,38,39)/t25-,26-,29+,33?,34+/m1/s1.
What are the key properties of [(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate?
[(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate has a molecular weight of 631.93 g/mol, XLogP of 7.02, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate is sourced from PubChem (CID 91323355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).