methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C46H56O5SSi — CID 70670688

About methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 70670688) has the molecular formula C46H56O5SSi and a molecular weight of 749.10 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• PubChem CID: 70670688
• Molecular Formula: C46H56O5SSi
• Molecular Weight: 749.10 g/mol
• Exact Mass: 748.36
• IUPAC Name: methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• SMILES: C=C1C[C@H](OC2CCCCO2)[C@H](C/C=C\CCCC(=O)OC)[C@H]1/C=C/[C@@H](CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)c1cc2ccccc2s1
• InChI: InChI=1S/C46H56O5SSi/c1-34-31-41(51-45-27-17-18-30-50-45)40(24-13-5-6-14-26-44(47)49-4)39(34)29-28-36(43-32-35-19-15-16-25-42(35)52-43)33-46(2,3)53(48,37-20-9-7-10-21-37)38-22-11-8-12-23-38/h5,7-13,15-16,19-23,25,28-29,32,36,39-41,45,48H,1,6,14,17-18,24,26-27,30-31,33H2,2-4H3/b13-5-,29-28+/t36-,39-,40+,41-,45?/m0/s1
• InChIKey: UDOOQSDFJKOARM-SSDUJXDLSA-N
• XLogP: 9.86
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.10
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 70670688) is methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is C=C1C[C@H](OC2CCCCO2)[C@H](C/C=C\CCCC(=O)OC)[C@H]1/C=C/[C@@H](CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)c1cc2ccccc2s1.

What is the InChIKey of methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The InChIKey is UDOOQSDFJKOARM-SSDUJXDLSA-N. The full InChI is InChI=1S/C46H56O5SSi/c1-34-31-41(51-45-27-17-18-30-50-45)40(24-13-5-6-14-26-44(47)49-4)39(34)29-28-36(43-32-35-19-15-16-25-42(35)52-43)33-46(2,3)53(48,37-20-9-7-10-21-37)38-22-11-8-12-23-38/h5,7-13,15-16,19-23,25,28-29,32,36,39-41,45,48H,1,6,14,17-18,24,26-27,30-31,33H2,2-4H3/b13-5-,29-28+/t36-,39-,40+,41-,45?/m0/s1.

What are the key properties of methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 749.10 g/mol, XLogP of 9.86, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70670688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).