methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate

C40H74O5Si3 — CID 18602056

IUPACmethyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate
SMILESCC[Si](CC)(CC)O[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(CC=C=CCCC(=O)OC)[C@@H]1/C=C/CC(C)(CCC1CCCC1)O[Si](C)(C)C
InChIInChI=1S/C40H74O5Si3/c1-14-48(15-2,16-3)44-37-32-36(43-47(12,13)39(4,5)6)34(26-19-17-18-20-28-38(41)42-8)35(37)27-23-30-40(7,45-46(9,10)11)31-29-33-24-21-22-25-33/h18-19,23,27,33,35,37H,14-16,20-22,24-26,28-32H2,1-13H3/b27-23+/t17?,35-,37-,40?/m0/s1
InChIKeyNLFXXLDLRSFSBW-QGXLRWBUSA-N
MW719.28 g/mol
LogP12.25
Rot. Bonds20

About methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate

methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate (PubChem CID 18602056) has the molecular formula C40H74O5Si3 and a molecular weight of 719.28 g/mol. Its IUPAC name is methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate
PubChem CID18602056
Molecular FormulaC40H74O5Si3
Molecular Weight719.28 g/mol
Exact Mass718.48
IUPAC Namemethyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate
SMILESCC[Si](CC)(CC)O[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(CC=C=CCCC(=O)OC)[C@@H]1/C=C/CC(C)(CCC1CCCC1)O[Si](C)(C)C
InChIInChI=1S/C40H74O5Si3/c1-14-48(15-2,16-3)44-37-32-36(43-47(12,13)39(4,5)6)34(26-19-17-18-20-28-38(41)42-8)35(37)27-23-30-40(7,45-46(9,10)11)31-29-33-24-21-22-25-33/h18-19,23,27,33,35,37H,14-16,20-22,24-26,28-32H2,1-13H3/b27-23+/t17?,35-,37-,40?/m0/s1
InChIKeyNLFXXLDLRSFSBW-QGXLRWBUSA-N
XLogP12.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.28
LogP ≤ 512.25
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'}

Analyze methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate?
The IUPAC name of methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate (CID 18602056) is methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate.
What is the SMILES notation for methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate?
The canonical SMILES for methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate is CC[Si](CC)(CC)O[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(CC=C=CCCC(=O)OC)[C@@H]1/C=C/CC(C)(CCC1CCCC1)O[Si](C)(C)C.
What is the InChIKey of methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate?
The InChIKey is NLFXXLDLRSFSBW-QGXLRWBUSA-N. The full InChI is InChI=1S/C40H74O5Si3/c1-14-48(15-2,16-3)44-37-32-36(43-47(12,13)39(4,5)6)34(26-19-17-18-20-28-38(41)42-8)35(37)27-23-30-40(7,45-46(9,10)11)31-29-33-24-21-22-25-33/h18-19,23,27,33,35,37H,14-16,20-22,24-26,28-32H2,1-13H3/b27-23+/t17?,35-,37-,40?/m0/s1.
What are the key properties of methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate?
methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate has a molecular weight of 719.28 g/mol, XLogP of 12.25, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-4,5-dienoate is sourced from PubChem (CID 18602056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).