[(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate

C33H58O8Si — CID 44603581

IUPAC[(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1/C=C/C[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1C=C)[C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C33H58O8Si/c1-13-25-29(38-25)20-30(28(36-22-35-10)18-24(4)21-37-42(11,12)32(5,6)7)39-31(34)19-23(3)16-15-17-27-26(14-2)40-33(8,9)41-27/h13-15,17,23-30H,1-2,16,18-22H2,3-12H3/b17-15+/t23-,24+,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyRBOYNUNODZAWLF-SIHGHJEESA-N
MW610.91 g/mol
LogP6.96
Rot. Bonds19

About [(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate

[(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate (PubChem CID 44603581) has the molecular formula C33H58O8Si and a molecular weight of 610.91 g/mol. Its IUPAC name is [(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate.

Molecular Properties

Compound Name[(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate
PubChem CID44603581
Molecular FormulaC33H58O8Si
Molecular Weight610.91 g/mol
Exact Mass610.39
IUPAC Name[(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1/C=C/C[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1C=C)[C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C33H58O8Si/c1-13-25-29(38-25)20-30(28(36-22-35-10)18-24(4)21-37-42(11,12)32(5,6)7)39-31(34)19-23(3)16-15-17-27-26(14-2)40-33(8,9)41-27/h13-15,17,23-30H,1-2,16,18-22H2,3-12H3/b17-15+/t23-,24+,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyRBOYNUNODZAWLF-SIHGHJEESA-N
XLogP6.96
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.91
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate with MolForge

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Related Compounds

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
(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
CID 44603583
(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one
CID 71739161
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
(2E)-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-9-hydroxy-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione
CID 21023941
(2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione
CID 21023942
(8E,12E,14E)-7-Acetoxy-3-t-butyldimethylsiloxy-21-ethoxyacetoxy-6-(1-ethoxyethoxy)-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-trien-11-olide
CID 21024015
(8E,12E,14E)-7-Acetoxy-6,21-bis(1-ethoxyethoxy)-3-(t-butyldimethylsiloxy)-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-trien-11-olide
CID 21024017
2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate
CID 22185910
[(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22185931
[(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 23069836
[(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 23069857

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate?
The IUPAC name of [(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate (CID 44603581) is [(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate.
What is the SMILES notation for [(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate?
The canonical SMILES for [(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate is C=C[C@@H]1OC(C)(C)O[C@H]1/C=C/C[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1C=C)[C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)OCOC.
What is the InChIKey of [(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate?
The InChIKey is RBOYNUNODZAWLF-SIHGHJEESA-N. The full InChI is InChI=1S/C33H58O8Si/c1-13-25-29(38-25)20-30(28(36-22-35-10)18-24(4)21-37-42(11,12)32(5,6)7)39-31(34)19-23(3)16-15-17-27-26(14-2)40-33(8,9)41-27/h13-15,17,23-30H,1-2,16,18-22H2,3-12H3/b17-15+/t23-,24+,25-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of [(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate?
[(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate has a molecular weight of 610.91 g/mol, XLogP of 6.96, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate is sourced from PubChem (CID 44603581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).