pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one

C89H90Cl2Cs5F3O19 — CID 162082088

About pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one

pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one (PubChem CID 162082088) has the molecular formula C89H90Cl2Cs5F3O19 and a molecular weight of 2256.10 g/mol. Its IUPAC name is pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one.

Molecular Properties

• Compound Name: pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one
• PubChem CID: 162082088
• Molecular Formula: C89H90Cl2Cs5F3O19
• Molecular Weight: 2256.10 g/mol
• Exact Mass: 2254.07
• IUPAC Name: pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one
• SMILES: COc1cc(Cl)cc(OC2C[C@@H](C)[CH-]O2)c1.COc1cc(OCc2ccc(F)cc2)cc(OC2C[C@@H](C)[CH-]O2)c1.COc1cc(OCc2ccc(F)cc2)cc(OC2C[C@@H](C)[CH-]O2)c1.C[C@H]1[CH-]OC(Oc2cc(Cl)cc(OCc3ccc(F)cc3)c2)C1.C[C@H]1[CH-]OC(Oc2cccc(OCc3ccc4ccc(=O)oc4c3)c2)C1.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
• InChI: InChI=1S/C21H19O5.2C19H20FO4.C18H17ClFO3.C12H14ClO3.5Cs/c1-14-9-21(24-12-14)25-18-4-2-3-17(11-18)23-13-15-5-6-16-7-8-20(22)26-19(16)10-15;2*1-13-7-19(23-11-13)24-18-9-16(21-2)8-17(10-18)22-12-14-3-5-15(20)6-4-14;1-12-6-18(22-10-12)23-17-8-14(19)7-16(9-17)21-11-13-2-4-15(20)5-3-13;1-8-3-12(15-7-8)16-11-5-9(13)4-10(6-11)14-2;;;;;/h2-8,10-12,14,21H,9,13H2,1H3;2*3-6,8-11,13,19H,7,12H2,1-2H3;2-5,7-10,12,18H,6,11H2,1H3;4-8,12H,3H2,1-2H3;;;;;/q5*-1;5*+1/t14-,21?;2*13-,19?;12-,18?;8-,12?;;;;;/m11111...../s1
• InChIKey: DKOFVVCRDGVLMS-YUIBBEPHSA-N
• XLogP: 6.24
• TPSA: 187.12 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.10
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one?

The IUPAC name of pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one (CID 162082088) is pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one.

What is the SMILES notation for pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one?

The canonical SMILES for pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one is COc1cc(Cl)cc(OC2C[C@@H](C)[CH-]O2)c1.COc1cc(OCc2ccc(F)cc2)cc(OC2C[C@@H](C)[CH-]O2)c1.COc1cc(OCc2ccc(F)cc2)cc(OC2C[C@@H](C)[CH-]O2)c1.C[C@H]1[CH-]OC(Oc2cc(Cl)cc(OCc3ccc(F)cc3)c2)C1.C[C@H]1[CH-]OC(Oc2cccc(OCc3ccc4ccc(=O)oc4c3)c2)C1.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].

What is the InChIKey of pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one?

The InChIKey is DKOFVVCRDGVLMS-YUIBBEPHSA-N. The full InChI is InChI=1S/C21H19O5.2C19H20FO4.C18H17ClFO3.C12H14ClO3.5Cs/c1-14-9-21(24-12-14)25-18-4-2-3-17(11-18)23-13-15-5-6-16-7-8-20(22)26-19(16)10-15;2*1-13-7-19(23-11-13)24-18-9-16(21-2)8-17(10-18)22-12-14-3-5-15(20)6-4-14;1-12-6-18(22-10-12)23-17-8-14(19)7-16(9-17)21-11-13-2-4-15(20)5-3-13;1-8-3-12(15-7-8)16-11-5-9(13)4-10(6-11)14-2;;;;;/h2-8,10-12,14,21H,9,13H2,1H3;2*3-6,8-11,13,19H,7,12H2,1-2H3;2-5,7-10,12,18H,6,11H2,1H3;4-8,12H,3H2,1-2H3;;;;;/q5*-1;5*+1/t14-,21?;2*13-,19?;12-,18?;8-,12?;;;;;/m11111...../s1.

What are the key properties of pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one?

pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one has a molecular weight of 2256.10 g/mol, XLogP of 6.24, 25 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for pentacesium;(4R)-2-[3-chloro-5-[(4-fluorophenyl)methoxy]phenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;(4R)-2-(3-chloro-5-methoxyphenoxy)-4-methyl-2,3,4,5-tetrahydrofuran-5-ide;bis((4R)-2-[3-[(4-fluorophenyl)methoxy]-5-methoxyphenoxy]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide);7-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]oxy]phenoxy]methyl]chromen-2-one is sourced from PubChem (CID 162082088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).