[(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate

C37H52O9Si — CID 11093606

IUPAC[(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate
SMILESCOC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](OCc1ccccc1)[C@H](C)OC(=O)/C=C/[C@@H](OCc1ccccc1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H52O9Si/c1-27(24-36(40)41-7)44-34(38)22-20-32(42-25-30-16-12-10-13-17-30)28(2)45-35(39)23-21-33(43-26-31-18-14-11-15-19-31)29(3)46-47(8,9)37(4,5)6/h10-23,27-29,32-33H,24-26H2,1-9H3/b22-20+,23-21+/t27-,28-,29-,32+,33+/m0/s1
InChIKeyROBRCHDLCUNYAC-XEFHAGGVSA-N
MW668.90 g/mol
LogP7.11
Rot. Bonds18

About [(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate

[(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate (PubChem CID 11093606) has the molecular formula C37H52O9Si and a molecular weight of 668.90 g/mol. Its IUPAC name is [(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate.

Molecular Properties

Compound Name[(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate
PubChem CID11093606
Molecular FormulaC37H52O9Si
Molecular Weight668.90 g/mol
Exact Mass668.34
IUPAC Name[(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate
SMILESCOC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](OCc1ccccc1)[C@H](C)OC(=O)/C=C/[C@@H](OCc1ccccc1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H52O9Si/c1-27(24-36(40)41-7)44-34(38)22-20-32(42-25-30-16-12-10-13-17-30)28(2)45-35(39)23-21-33(43-26-31-18-14-11-15-19-31)29(3)46-47(8,9)37(4,5)6/h10-23,27-29,32-33H,24-26H2,1-9H3/b22-20+,23-21+/t27-,28-,29-,32+,33+/m0/s1
InChIKeyROBRCHDLCUNYAC-XEFHAGGVSA-N
XLogP7.11
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.90
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate with MolForge

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Related Compounds

methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
CID 66572585
2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate
CID 101448315
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
CID 71547180
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
[(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate
CID 177447276
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate?
The IUPAC name of [(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate (CID 11093606) is [(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate.
What is the SMILES notation for [(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate?
The canonical SMILES for [(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate is COC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](OCc1ccccc1)[C@H](C)OC(=O)/C=C/[C@@H](OCc1ccccc1)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate?
The InChIKey is ROBRCHDLCUNYAC-XEFHAGGVSA-N. The full InChI is InChI=1S/C37H52O9Si/c1-27(24-36(40)41-7)44-34(38)22-20-32(42-25-30-16-12-10-13-17-30)28(2)45-35(39)23-21-33(43-26-31-18-14-11-15-19-31)29(3)46-47(8,9)37(4,5)6/h10-23,27-29,32-33H,24-26H2,1-9H3/b22-20+,23-21+/t27-,28-,29-,32+,33+/m0/s1.
What are the key properties of [(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate?
[(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate has a molecular weight of 668.90 g/mol, XLogP of 7.11, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate is sourced from PubChem (CID 11093606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).