[(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate

C39H60O5Si — CID 66575281

IUPAC[(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate
SMILESC=CC/C=C(\C)C[C@@H]1C[C@@H](OC(=O)/C=C(\CC=C)CCO[Si](C)(C)C(C)(C)C)C[C@@](CC/C(C)=C/Cc2ccccc2)(OC)O1
InChIInChI=1S/C39H60O5Si/c1-11-13-18-32(4)27-35-29-36(43-37(40)28-34(17-12-2)24-26-42-45(9,10)38(5,6)7)30-39(41-8,44-35)25-23-31(3)21-22-33-19-15-14-16-20-33/h11-12,14-16,18-21,28,35-36H,1-2,13,17,22-27,29-30H2,3-10H3/b31-21+,32-18+,34-28+/t35-,36-,39+/m1/s1
InChIKeySBQAEGNHBYSBLM-NVUWALPBSA-N
MW636.99 g/mol
LogP10.22
Rot. Bonds18

About [(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate

[(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate (PubChem CID 66575281) has the molecular formula C39H60O5Si and a molecular weight of 636.99 g/mol. Its IUPAC name is [(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate.

Molecular Properties

Compound Name[(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate
PubChem CID66575281
Molecular FormulaC39H60O5Si
Molecular Weight636.99 g/mol
Exact Mass636.42
IUPAC Name[(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate
SMILESC=CC/C=C(\C)C[C@@H]1C[C@@H](OC(=O)/C=C(\CC=C)CCO[Si](C)(C)C(C)(C)C)C[C@@](CC/C(C)=C/Cc2ccccc2)(OC)O1
InChIInChI=1S/C39H60O5Si/c1-11-13-18-32(4)27-35-29-36(43-37(40)28-34(17-12-2)24-26-42-45(9,10)38(5,6)7)30-39(41-8,44-35)25-23-31(3)21-22-33-19-15-14-16-20-33/h11-12,14-16,18-21,28,35-36H,1-2,13,17,22-27,29-30H2,3-10H3/b31-21+,32-18+,34-28+/t35-,36-,39+/m1/s1
InChIKeySBQAEGNHBYSBLM-NVUWALPBSA-N
XLogP10.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.99
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate with MolForge

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Launch Full Analysis

Related Compounds

1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one
CID 171941653
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one
CID 171948430
[(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1-oxo-10-phenyldec-8-en-3-yl] 2,2-dimethylpropanoate
CID 11612588
tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate
CID 90987722
2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
CID 102579743
methyl (4S,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14559197
tert-butyl-dimethyl-[(E)-5-methyl-7-[3-(trifluoromethyl)phenyl]hept-5-enoxy]silane
CID 12965438
(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloropent-2-enoic acid
CID 10849255
(E,3S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylmethoxyhex-4-enal
CID 10904195
(2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol
CID 10791314
tert-butyl-[(2E)-2,6-dimethyl-9-phenylnona-2,6-dienoxy]-dimethylsilane
CID 59479992
methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 101432797

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate?
The IUPAC name of [(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate (CID 66575281) is [(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate.
What is the SMILES notation for [(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate?
The canonical SMILES for [(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate is C=CC/C=C(\C)C[C@@H]1C[C@@H](OC(=O)/C=C(\CC=C)CCO[Si](C)(C)C(C)(C)C)C[C@@](CC/C(C)=C/Cc2ccccc2)(OC)O1.
What is the InChIKey of [(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate?
The InChIKey is SBQAEGNHBYSBLM-NVUWALPBSA-N. The full InChI is InChI=1S/C39H60O5Si/c1-11-13-18-32(4)27-35-29-36(43-37(40)28-34(17-12-2)24-26-42-45(9,10)38(5,6)7)30-39(41-8,44-35)25-23-31(3)21-22-33-19-15-14-16-20-33/h11-12,14-16,18-21,28,35-36H,1-2,13,17,22-27,29-30H2,3-10H3/b31-21+,32-18+,34-28+/t35-,36-,39+/m1/s1.
What are the key properties of [(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate?
[(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate has a molecular weight of 636.99 g/mol, XLogP of 10.22, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate is sourced from PubChem (CID 66575281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).