[(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate

C40H58ClIO8 — CID 89303672

About [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate (PubChem CID 89303672) has the molecular formula C40H58ClIO8 and a molecular weight of 829.25 g/mol. Its IUPAC name is [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 89303672
• Molecular Formula: C40H58ClIO8
• Molecular Weight: 829.25 g/mol
• Exact Mass: 828.29
• IUPAC Name: [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate
• SMILES: CCCCOC1C(OCCCC)[C@H](OCCCC)[C@@H](COC(C)=O)O[C@H]1c1cc(Cc2ccc(OCC)cc2)c(Cl)cc1OC[C@@H]1C[C@@H]1CI
• InChI: InChI=1S/C40H58ClIO8/c1-6-10-17-45-38-36(26-48-27(5)43)50-37(39(46-18-11-7-2)40(38)47-19-12-8-3)33-22-29(20-28-13-15-32(16-14-28)44-9-4)34(41)23-35(33)49-25-31-21-30(31)24-42/h13-16,22-23,30-31,36-40H,6-12,17-21,24-26H2,1-5H3/t30-,31+,36-,37+,38-,39?,40?/m1/s1
• InChIKey: YDDXYZIDICGFHT-VBZQOTMYSA-N
• XLogP: 9.34
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.25
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate (CID 89303672) is [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate is CCCCOC1C(OCCCC)[C@H](OCCCC)[C@@H](COC(C)=O)O[C@H]1c1cc(Cc2ccc(OCC)cc2)c(Cl)cc1OC[C@@H]1C[C@@H]1CI.

What is the InChIKey of [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is YDDXYZIDICGFHT-VBZQOTMYSA-N. The full InChI is InChI=1S/C40H58ClIO8/c1-6-10-17-45-38-36(26-48-27(5)43)50-37(39(46-18-11-7-2)40(38)47-19-12-8-3)33-22-29(20-28-13-15-32(16-14-28)44-9-4)34(41)23-35(33)49-25-31-21-30(31)24-42/h13-16,22-23,30-31,36-40H,6-12,17-21,24-26H2,1-5H3/t30-,31+,36-,37+,38-,39?,40?/m1/s1.

What are the key properties of [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 829.25 g/mol, XLogP of 9.34, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 89303672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).