(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane

C43H42ClFO7 — CID 144747204

About (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane

(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane (PubChem CID 144747204) has the molecular formula C43H42ClFO7 and a molecular weight of 725.25 g/mol. Its IUPAC name is (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane.

Molecular Properties

• Compound Name: (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
• PubChem CID: 144747204
• Molecular Formula: C43H42ClFO7
• Molecular Weight: 725.25 g/mol
• Exact Mass: 724.26
• IUPAC Name: (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
• SMILES: CCOc1ccc(Cc2cc([C@]3(OC)OC4(CO4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1F
• InChI: InChI=1S/C43H42ClFO7/c1-3-47-38-22-19-33(24-37(38)45)23-34-25-35(20-21-36(34)44)43(46-2)41(50-28-32-17-11-6-12-18-32)39(48-26-30-13-7-4-8-14-30)40(42(52-43)29-51-42)49-27-31-15-9-5-10-16-31/h4-22,24-25,39-41H,3,23,26-29H2,1-2H3/t39-,40-,41+,42?,43-/m0/s1
• InChIKey: WEKTXYYMJKWULZ-GEDGEQESSA-N
• XLogP: 8.78
• TPSA: 67.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.25
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane?

The IUPAC name of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane (CID 144747204) is (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane.

What is the SMILES notation for (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane?

The canonical SMILES for (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane is CCOc1ccc(Cc2cc([C@]3(OC)OC4(CO4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1F.

What is the InChIKey of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane?

The InChIKey is WEKTXYYMJKWULZ-GEDGEQESSA-N. The full InChI is InChI=1S/C43H42ClFO7/c1-3-47-38-22-19-33(24-37(38)45)23-34-25-35(20-21-36(34)44)43(46-2)41(50-28-32-17-11-6-12-18-32)39(48-26-30-13-7-4-8-14-30)40(42(52-43)29-51-42)49-27-31-15-9-5-10-16-31/h4-22,24-25,39-41H,3,23,26-29H2,1-2H3/t39-,40-,41+,42?,43-/m0/s1.

What are the key properties of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane?

(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane has a molecular weight of 725.25 g/mol, XLogP of 8.78, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane is sourced from PubChem (CID 144747204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).