[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate

C31H59BO6Si2 — CID 122228006

IUPAC[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
SMILESC=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C/C=C(\C)B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H59BO6Si2/c1-18-19-25(22-34-39(14,15)28(4,5)6)27(33)35-26(24(3)36-40(16,17)29(7,8)9)21-20-23(2)32-37-30(10,11)31(12,13)38-32/h18-20,24,26H,1,21-22H2,2-17H3/b23-20+,25-19+/t24?,26-/m0/s1
InChIKeyRAVMUMNIXRFHSO-VSRDVYRXSA-N
MW594.79 g/mol
LogP8.41
Rot. Bonds12

About [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate

[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate (PubChem CID 122228006) has the molecular formula C31H59BO6Si2 and a molecular weight of 594.79 g/mol. Its IUPAC name is [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate.

Molecular Properties

Compound Name[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
PubChem CID122228006
Molecular FormulaC31H59BO6Si2
Molecular Weight594.79 g/mol
Exact Mass594.39
IUPAC Name[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
SMILESC=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C/C=C(\C)B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H59BO6Si2/c1-18-19-25(22-34-39(14,15)28(4,5)6)27(33)35-26(24(3)36-40(16,17)29(7,8)9)21-20-23(2)32-37-30(10,11)31(12,13)38-32/h18-20,24,26H,1,21-22H2,2-17H3/b23-20+,25-19+/t24?,26-/m0/s1
InChIKeyRAVMUMNIXRFHSO-VSRDVYRXSA-N
XLogP8.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate with MolForge

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Related Compounds

[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
CID 102503138
(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-18-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-9,13,15-trimethyl-12-triethylsilyloxy-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
CID 138977538
ethyl (2E,4R,5R,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-bis(triethylsilyloxy)nona-2,8-dienoate
CID 46933712
ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate
CID 101462909
[(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
CID 102503134
(3Z,5E,8S,9Z,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-18-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-9,13,15-trimethyl-12-triethylsilyloxy-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
CID 177432845
ethyl (2E,4E,7R,8R,9R,10Z,12E)-4,8-dimethyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,9-bis(triethylsilyloxy)trideca-2,4,10,12-tetraenoate
CID 177498678
[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2Z,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
CID 177634671

Frequently Asked Questions

What is the IUPAC name of [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?
The IUPAC name of [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate (CID 122228006) is [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate.
What is the SMILES notation for [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?
The canonical SMILES for [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate is C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C/C=C(\C)B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?
The InChIKey is RAVMUMNIXRFHSO-VSRDVYRXSA-N. The full InChI is InChI=1S/C31H59BO6Si2/c1-18-19-25(22-34-39(14,15)28(4,5)6)27(33)35-26(24(3)36-40(16,17)29(7,8)9)21-20-23(2)32-37-30(10,11)31(12,13)38-32/h18-20,24,26H,1,21-22H2,2-17H3/b23-20+,25-19+/t24?,26-/m0/s1.
What are the key properties of [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?
[(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate has a molecular weight of 594.79 g/mol, XLogP of 8.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate is sourced from PubChem (CID 122228006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).