(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C37H59IO7SSi — CID 10147316

About (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 10147316) has the molecular formula C37H59IO7SSi and a molecular weight of 802.93 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• PubChem CID: 10147316
• Molecular Formula: C37H59IO7SSi
• Molecular Weight: 802.93 g/mol
• Exact Mass: 802.28
• IUPAC Name: (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](/C=C/[C@H]1[C@H](C/C=C\CCCC(=O)O)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1)CCc1ccc(I)s1
• InChI: InChI=1S/C37H59IO7SSi/c1-37(2,3)47(4,5)45-27(18-20-28-21-23-33(38)46-28)19-22-30-29(14-8-6-7-9-15-34(39)40)31(43-35-16-10-12-24-41-35)26-32(30)44-36-17-11-13-25-42-36/h6,8,19,21-23,27,29-32,35-36H,7,9-18,20,24-26H2,1-5H3,(H,39,40)/b8-6-,22-19+/t27-,29+,30+,31-,32+,35?,36?/m1/s1
• InChIKey: PXZVNXSMRZGZJG-WNXYBFTQSA-N
• XLogP: 9.89
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.93
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 10147316) is (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is CC(C)(C)[Si](C)(C)O[C@@H](/C=C/[C@H]1[C@H](C/C=C\CCCC(=O)O)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1)CCc1ccc(I)s1.

What is the InChIKey of (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The InChIKey is PXZVNXSMRZGZJG-WNXYBFTQSA-N. The full InChI is InChI=1S/C37H59IO7SSi/c1-37(2,3)47(4,5)45-27(18-20-28-21-23-33(38)46-28)19-22-30-29(14-8-6-7-9-15-34(39)40)31(43-35-16-10-12-24-41-35)26-32(30)44-36-17-11-13-25-42-36/h6,8,19,21-23,27,29-32,35-36H,7,9-18,20,24-26H2,1-5H3,(H,39,40)/b8-6-,22-19+/t27-,29+,30+,31-,32+,35?,36?/m1/s1.

What are the key properties of (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 802.93 g/mol, XLogP of 9.89, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 10147316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).