methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate

C26H36Cl2O4S — CID 68880632

About methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 68880632) has the molecular formula C26H36Cl2O4S and a molecular weight of 515.54 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
• PubChem CID: 68880632
• Molecular Formula: C26H36Cl2O4S
• Molecular Weight: 515.54 g/mol
• Exact Mass: 514.17
• IUPAC Name: methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCCC=CC[C@H]1C(Cl)C[C@@H](O)[C@@H]1C=CCC(O)C1(c2ccc(Cl)s2)CCC1C
• InChI: InChI=1S/C26H36Cl2O4S/c1-17-14-15-26(17,23-12-13-24(28)33-23)22(30)10-7-9-19-18(20(27)16-21(19)29)8-5-3-4-6-11-25(31)32-2/h3,5,7,9,12-13,17-22,29-30H,4,6,8,10-11,14-16H2,1-2H3/t17?,18-,19-,20?,21-,22?,26?/m1/s1
• InChIKey: JNIPIWSITBOTFW-CJISZIHUSA-N
• XLogP: 6.27
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?

The IUPAC name of methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate (CID 68880632) is methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1C(Cl)C[C@@H](O)[C@@H]1C=CCC(O)C1(c2ccc(Cl)s2)CCC1C.

What is the InChIKey of methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?

The InChIKey is JNIPIWSITBOTFW-CJISZIHUSA-N. The full InChI is InChI=1S/C26H36Cl2O4S/c1-17-14-15-26(17,23-12-13-24(28)33-23)22(30)10-7-9-19-18(20(27)16-21(19)29)8-5-3-4-6-11-25(31)32-2/h3,5,7,9,12-13,17-22,29-30H,4,6,8,10-11,14-16H2,1-2H3/t17?,18-,19-,20?,21-,22?,26?/m1/s1.

What are the key properties of methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?

methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 515.54 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 68880632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).