[(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C39H40ClIO8 — CID 144798028

About [(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 144798028) has the molecular formula C39H40ClIO8 and a molecular weight of 799.10 g/mol. Its IUPAC name is [(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
• PubChem CID: 144798028
• Molecular Formula: C39H40ClIO8
• Molecular Weight: 799.10 g/mol
• Exact Mass: 798.15
• IUPAC Name: [(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
• SMILES: CCOc1ccc(Cc2cc([C@]3(OC)O[C@](C=O)(COC(C)=O)C(OCc4ccccc4)[C@H](OCc4ccccc4)C3I)ccc2Cl)cc1
• InChI: InChI=1S/C39H40ClIO8/c1-4-45-33-18-15-28(16-19-33)21-31-22-32(17-20-34(31)40)39(44-3)36(41)35(46-23-29-11-7-5-8-12-29)37(47-24-30-13-9-6-10-14-30)38(25-42,49-39)26-48-27(2)43/h5-20,22,25,35-37H,4,21,23-24,26H2,1-3H3/t35-,36?,37?,38-,39+/m1/s1
• InChIKey: VZYIZIJDWMNUAG-VYGHRIMPSA-N
• XLogP: 7.63
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.10
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 144798028) is [(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is CCOc1ccc(Cc2cc([C@]3(OC)O[C@](C=O)(COC(C)=O)C(OCc4ccccc4)[C@H](OCc4ccccc4)C3I)ccc2Cl)cc1.

What is the InChIKey of [(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?

The InChIKey is VZYIZIJDWMNUAG-VYGHRIMPSA-N. The full InChI is InChI=1S/C39H40ClIO8/c1-4-45-33-18-15-28(16-19-33)21-31-22-32(17-20-34(31)40)39(44-3)36(41)35(46-23-29-11-7-5-8-12-29)37(47-24-30-13-9-6-10-14-30)38(25-42,49-39)26-48-27(2)43/h5-20,22,25,35-37H,4,21,23-24,26H2,1-3H3/t35-,36?,37?,38-,39+/m1/s1.

What are the key properties of [(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?

[(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 799.10 g/mol, XLogP of 7.63, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 144798028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).